Title: | /vacuum/complexes swco5 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17126 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 5 O 5 S 1 W 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1032.11704766 | Eh |
Zero-point correction | 0.040154 | Eh |
Thermal correction to Energy | 0.054497 | Eh |
Thermal correction to Enthalpy | 0.055441 | Eh |
Thermal correction to Gibbs Free Energy | -0.006472 | Eh |
Sum of electronic and zero-point Energies | -1032.076894 | Eh |
Sum of electronic and thermal Energies | -1032.062551 | Eh |
Sum of electronic and thermal Enthalpies | -1032.061606 | Eh |
Sum of electronic and thermal Free Energies | -1032.123520 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.6389 | -0.0876 | -0.5478 | 7.6590 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-158.9985 | -124.2256 | -124.3412 | -0.3894 | -2.4399 | -0.0336 |