Title: | 000066847 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39071 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 5 Cl 1 O 2 S 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1239.47227570 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0368 | 2.1195 | 1.2275 | 2.4495 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.1184 | -68.2450 | -74.5479 | 8.7203 | 0.2599 | 2.1349 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1239.47227751 | Eh |
Zero-point correction | 0.095140 | Eh |
Thermal correction to Energy | 0.105316 | Eh |
Thermal correction to Enthalpy | 0.106260 | Eh |
Thermal correction to Gibbs Free Energy | 0.058378 | Eh |
Sum of electronic and zero-point Energies | -1239.377138 | Eh |
Sum of electronic and thermal Energies | -1239.366961 | Eh |
Sum of electronic and thermal Enthalpies | -1239.366017 | Eh |
Sum of electronic and thermal Free Energies | -1239.413900 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0610 | -2.0249 | -1.3766 | 2.4493 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.9904 | -68.5618 | -74.1779 | -8.8854 | -1.0005 | 2.5614 |