Title: | 000083653 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/55259 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 8 O 1 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: | -744.282177903 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4848 | -1.5195 | 0.0001 | 2.9126 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.9634 | -58.8876 | -62.5113 | 5.7742 | -0.0001 | 0.0002 |
Energy | Value | Units |
---|---|---|
SCF Done: | -744.282195157 | Eh |
Zero-point correction | 0.128966 | Eh |
Thermal correction to Energy | 0.138517 | Eh |
Thermal correction to Enthalpy | 0.139461 | Eh |
Thermal correction to Gibbs Free Energy | 0.093747 | Eh |
Sum of electronic and zero-point Energies | -744.153229 | Eh |
Sum of electronic and thermal Energies | -744.143678 | Eh |
Sum of electronic and thermal Enthalpies | -744.142734 | Eh |
Sum of electronic and thermal Free Energies | -744.188448 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.6064 | -1.3001 | 0.0001 | 2.9127 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-58.1254 | -58.3830 | -62.5118 | 6.3968 | -0.0001 | 0.0003 |