Title: | ch3oTf-h-ts_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66988 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H4F3O3S |
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: | -1002.18579020 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.4101 | -0.4728 | -3.0215 | 7.1023 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.5181 | -76.6419 | -69.3365 | 21.6876 | 2.6195 | 0.0038 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1002.18579020 | Eh |
Zero-point correction | 0.066684 | Eh |
Thermal correction to Energy | 0.076997 | Eh |
Thermal correction to Enthalpy | 0.077941 | Eh |
Thermal correction to Gibbs Free Energy | 0.030251 | Eh |
Sum of electronic and zero-point Energies | -1002.119106 | Eh |
Sum of electronic and thermal Energies | -1002.108793 | Eh |
Sum of electronic and thermal Enthalpies | -1002.107849 | Eh |
Sum of electronic and thermal Free Energies | -1002.155540 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.4101 | -0.4728 | -3.0215 | 7.1023 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-103.5181 | -76.6419 | -69.3365 | 21.6876 | 2.6195 | 0.0038 |