Table 6. Ground-State Rotational Constants (A0, B0, and C0 in MHz), 14N-Nuclear Quadrupole Coupling Constants (χ in MHz), and Electric Dipole Moment Components (μ in debye) of the Seven Most Stable Serine Conformersa.
| Calc.b | Ig–g | IIgg | I′gg– | IItg– | III′gg | IIg–t | III′tg– |
|---|---|---|---|---|---|---|---|
| A0c | 4461.34 | 3549.33 | 3505.74 | 3630.86 | 3950.32 | 4508.13 | 3464.84 |
| B0c | 1823.01 | 2372.38 | 2305.21 | 2382.52 | 2222.91 | 1843.00 | 2304.68 |
| C0c | 1441.95 | 1734.67 | 1803.62 | 1515.28 | 1657.03 | 1462.05 | 1604.74 |
| χaa | –4.5535 | –3.6696 | –0.9235 | –3.8114 | –0.6094 | –0.3660 | –1.0975 |
| χbb | 2.8681 | 2.1341 | 2.5528 | 2.1268 | –0.6702 | 2.0569 | –0.6582 |
| χcc | 1.6854 | 1.5355 | –1.6293 | 1.6847 | 1.2796 | –1.6909 | 1.7557 |
| μa | 1.8574 | 2.1328 | –0.4050 | –0.7709 | –2.5568 | 4.0962 | –2.8253 |
| μb | –0.2255 | –3.1566 | –0.7361 | 4.8433 | –0.2893 | –1.7795 | –0.5939 |
| μc | 0.7853 | –1.4660 | –2.7540 | –0.1467 | –0.5279 | 0.2594 | 0.5548 |
| ΔG0 | 0.0 | 32.9 | 168.1 | 295.8 | 469.2 | 543.7 | 617.6 |
| Exp.c | L | M | N | O | P | R | Q |
|---|---|---|---|---|---|---|---|
| A0 | 4479.0320(12) | 3557.20088(35) | 3524.38806(41) | 3638.05784(38) | 3931.7548(76) | 4517.473(17) | 3510.4015(35) |
| B0 | 830.16170(25) | 2380.37208(40) | 2307.76826(70) | 2387.89651(99) | 2242.76701(70) | 1846.99360(30) | 2321.90829(24) |
| C0 | 1443.79545(28) | 1740.92458(10) | 1805.20788(60) | 1519.18716(36) | 1664.53012(57) | 1463.79646(31) | 1584.38608(32) |
| χaa | –4.3023(27) | –3.4616(19) | –1.1343(35) | –3.6257(57) | –0.6733(67) | –0.6066(55) | –1.0486(55) |
| χbb | 2.82359(63) | 2.07974(93) | 2.5043(50) | 2.06213(26) | –0.456(16) | 2.0723(82) | –0.5637(53) |
| χcc | 1.4788(46) | 1.3819(47) | –1.3701(50) | 1 0.5906(50) | 1.129(16) | –1.466(30) | 1.612(21) |
a
Relative free energies at room temperature (ΔG0 in cm–1) are also reported.
b
Computed data are at the rDSD level (including LRA corrections for equilibrium rotational constants) except for electronic energies (junChSF12) and vibrational corrections to equilibrium rotational constants (B3).
c
Standard errors are shown in parentheses in units of the last digits.