Title: | /DCM/TS_DCM ch3ooh-sch3-ts_6311+Gd_ch2cl2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33315 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H7O2S |
Calculation type: | Geometry optimization TS |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -629.128676474 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9340 | -0.1111 | -0.5882 | 1.1094 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-69.5998 | -49.3304 | -46.2243 | 9.1014 | -16.7649 | 1.4232 |
Energy | Value | Units |
---|---|---|
SCF Done: | -629.128676474 | Eh |
Zero-point correction | 0.089404 | Eh |
Thermal correction to Energy | 0.098083 | Eh |
Thermal correction to Enthalpy | 0.099027 | Eh |
Thermal correction to Gibbs Free Energy | 0.055028 | Eh |
Sum of electronic and zero-point Energies | -629.039273 | Eh |
Sum of electronic and thermal Energies | -629.030593 | Eh |
Sum of electronic and thermal Enthalpies | -629.029649 | Eh |
Sum of electronic and thermal Free Energies | -629.073648 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9340 | -0.1111 | -0.5882 | 1.1094 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-69.5998 | -49.3304 | -46.2243 | 9.1014 | -16.7649 | 1.4232 |