Title: | 000110592 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88960 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 8 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: | -819.389079002 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8770 | -3.8056 | -0.0016 | 3.9053 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.6901 | -64.7090 | -68.1970 | -10.9980 | -0.0155 | -0.0041 |
Energy | Value | Units |
---|---|---|
SCF Done: | -819.389075072 | Eh |
Zero-point correction | 0.132052 | Eh |
Thermal correction to Energy | 0.141137 | Eh |
Thermal correction to Enthalpy | 0.142081 | Eh |
Thermal correction to Gibbs Free Energy | 0.096513 | Eh |
Sum of electronic and zero-point Energies | -819.257023 | Eh |
Sum of electronic and thermal Energies | -819.247938 | Eh |
Sum of electronic and thermal Enthalpies | -819.246994 | Eh |
Sum of electronic and thermal Free Energies | -819.292562 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8158 | 3.8192 | 0.0031 | 3.9054 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.1106 | -64.3521 | -68.1971 | 10.3030 | 0.0159 | -0.0103 |