Title: | /Water/adducts_water/add_ch3och3 ch3och3-sch2ch3_6311+Gd |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32647 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Morán, Lucía |
Formula: | C4H11OS |
Calculation type: | Geometry optimization Structure |
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: | -632.663113806 |
X | Y | Z | Total |
---|---|---|---|
9.4570 | 0.5700 | -1.1879 | 9.5484 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.1480 | -55.1657 | -54.4020 | 5.9536 | -3.5420 | -0.9619 |
Energy | Value | Units |
---|---|---|
SCF Done: | -632.663113806 | |
Zero-point correction | 0.145628 | Eh |
Thermal correction to Energy | 0.156274 | Eh |
Thermal correction to Enthalpy | 0.157218 | Eh |
Thermal correction to Gibbs Free Energy | 0.104819 | Eh |
Sum of electronic and zero-point Energies | -632.517485 | Eh |
Sum of electronic and thermal Energies | -632.506840 | Eh |
Sum of electronic and thermal Enthalpies | -632.505896 | Eh |
Sum of electronic and thermal Free Energies | -632.558295 | Eh |
X | Y | Z | Total |
---|---|---|---|
9.4570 | 0.5700 | -1.1879 | 9.5484 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-79.1480 | -55.1657 | -54.4020 | 5.9536 | -3.5420 | -0.9619 |