Title: | /DCM/adducts_DCM/add_ch3sh ch3sh-och3_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32943 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C2H7OS |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -553.981198956 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.5447 | 0.6282 | -0.3187 | 10.5682 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.7126 | -36.1085 | -40.3408 | -4.1904 | -1.3686 | 0.1476 |
Energy | Value | Units |
---|---|---|
SCF Done: | -553.981198956 | Eh |
Zero-point correction | 0.083020 | Eh |
Thermal correction to Energy | 0.091448 | Eh |
Thermal correction to Enthalpy | 0.092392 | Eh |
Thermal correction to Gibbs Free Energy | 0.047751 | Eh |
Sum of electronic and zero-point Energies | -553.898179 | Eh |
Sum of electronic and thermal Energies | -553.889751 | Eh |
Sum of electronic and thermal Enthalpies | -553.888807 | Eh |
Sum of electronic and thermal Free Energies | -553.933448 | Eh |
X | Y | Z | Total |
---|---|---|---|
-10.5447 | 0.6282 | -0.3187 | 10.5682 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.7126 | -36.1085 | -40.3408 | -4.1904 | -1.3686 | 0.1476 |