Table 1. Relative Electronic Energies (ΔE), Enthalpies at 0 K (ΔH0° = Δ(E+ZPE)), and Free Energies at Room Temperature (ΔG°) (all in cm–1; 1 kJ/mol = 83.59 cm–1) for the Glycine Conformers.
| Conformer | Label | ΔEbesta | ΔEChSb | ΔErDSD | ΔH0H°c | ΔGH°d | ΔZPEe | Δ(TΔS)f | ΔG°g |
|---|---|---|---|---|---|---|---|---|---|
| ttt | I | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| ccc | II* | 223.8 | 236.5 | 214.8 | 345.9 | 468.8 | –38.5 | –29.4 | 400.9 |
| gtt | I′* | 433.7 | 431.5 | 447.8 | 406.6 | 482.6 | –23.2 | –39.5 | 419.9 |
| tct | III | 605.1 | 605.8 | 583.5 | 630.1 | 239.6 | 6.7 | 215.3 | 461.6 |
| gct | III′* | 926.8 | 935.5 | 918.9 | 937.5 | 969.4 | –9.2 | 1.8 | 962.0 |
| ttc | Ic | 1678.8 | 1688.7 | 1675.4 | 1616.5 | 1659.6 | 1.9 | –20.4 | 1641.1 |
| tcc | IIIc | 2042.5 | 2051.5 | 2071.3 | 2131.9 | 2027.3 | –10.8 | –15.2 | 2001.3 |
| gtc | I′c* | 2119.4 | 2118.9 | 2140.6 | 2012.3 | 2085.7 | –28.8 | –35.6 | 2021.3 |
a
CBS+CV+ft+fq+rel. from ref (101).
b
JunChSF12 at rDSD geometries.
c
JunChSF12 electronic energies with rDSD harmonic ZPE.
d
JunChSF12 electronic energies with rDSD harmonic ZPE and thermal contributions.
e
Difference between anharmonic and harmonic ZPEs at the B3 level.
f
Difference between quasi-harmonic and harmonic TΔS (see text for details).
g
Sum of columns 7, 8, and 9.