Table 10. 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 Six Most Stable Energy Minima of Cysteinea.
| Calc.b | IIgg | Igg | Ig–g | III′gg | IIg–g– | III′tg– |
|---|---|---|---|---|---|---|
| A0 | 3063.27 | 2874.44 | 4217.57 | 3223.13 | 4352.34 | 2989.53 |
| B0 | 1600.59 | 1615.60 | 1181.79 | 1563.71 | 1173.71 | 1524.30 |
| C0 | 1327.34 | 1366.95 | 1000.82 | 1267.50 | 1012.74 | 1210.12 |
| χaa | –3.3302 | –0.0280 | –4.5456 | 0.0509 | –0.1942 | 0.5818 |
| χbb | 2.5198 | 0.3553 | 2.8019 | –0.5218 | 2.2497 | –2.1507 |
| χcc | 0.8104 | –0.3273 | 1.7437 | 0.4708 | –2.0555 | 1.5689 |
| μa | 1.40 | –1.02 | –1.81 | 2.86 | 2.33 | –2.12 |
| μb | 3.98 | –1.43 | 0.37 | –2.42 | –0.18 | 0.31 |
| μc | –1.53 | –1.39 | 0.57 | 1.36 | –0.20 | –0.02 |
| ΔG0 | 0.0 | 187.3 | 260.6 | 396.1 | 459.5 | 574.3 |
| Exp.c | O | N | L | P | M | Q |
|---|---|---|---|---|---|---|
| A0 | 3071.1437(15) | 2889.44652(93) | 4235.63210(58) | 3216.218(26) | 4359.22320(77) | 3004.1689(90) |
| B0 | 1606.53664(36) | 1622.99829(32) | 1187.27897(20) | 1572.74943(63) | 1178.27610(13) | 1527.40718(53) |
| C0 | 1331.80185(34) | 1367.83448(26) | 1003.10663(23) | 1276.79135(55) | 1015.27433(13) | 1210.70722(46) |
| χaa | –3.1200(53) | –0.1465(36) | –4.263(11) | 0.0 | –0.4060(9) | 0.505(10) |
| χbb | 2.4418(61) | 0.4419(43) | 2.776(11) | –0.449(25) | 2.2314(43) | –1.991(20) |
| χcc | 0.6782(61) | –0.2954(43) | 1.488(11) | 0.449(25) | –1.8254(43) | 1.486(20) |
a
The computed 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.