Title: | /Water/TS_water ch3hcooo-oTs-ts_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/33425 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C9H11O6S |
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 | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1199.36517412 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9973 | -4.0953 | 8.8281 | 10.1829 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.3598 | -104.0157 | -128.4881 | 14.5593 | -10.3467 | -4.4931 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1199.36517412 | Eh |
Zero-point correction | 0.193868 | Eh |
Thermal correction to Energy | 0.211131 | Eh |
Thermal correction to Enthalpy | 0.212076 | Eh |
Thermal correction to Gibbs Free Energy | 0.144258 | Eh |
Sum of electronic and zero-point Energies | -1199.171307 | Eh |
Sum of electronic and thermal Energies | -1199.154043 | Eh |
Sum of electronic and thermal Enthalpies | -1199.153098 | Eh |
Sum of electronic and thermal Free Energies | -1199.220916 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.9973 | -4.0953 | 8.8282 | 10.1829 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.3598 | -104.0157 | -128.4881 | 14.5593 | -10.3467 | -4.4931 |