Title: | 000124864 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90546 |
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: | -819.436129809 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4022 | 0.1655 | 1.0265 | 2.6176 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.3422 | -59.0473 | -69.5079 | 2.5637 | -4.7316 | -0.6320 |
Energy | Value | Units |
---|---|---|
SCF Done: | -819.436128902 | Eh |
Zero-point correction | 0.134356 | Eh |
Thermal correction to Energy | 0.144498 | Eh |
Thermal correction to Enthalpy | 0.145442 | Eh |
Thermal correction to Gibbs Free Energy | 0.098463 | Eh |
Sum of electronic and zero-point Energies | -819.301773 | Eh |
Sum of electronic and thermal Energies | -819.291631 | Eh |
Sum of electronic and thermal Enthalpies | -819.290687 | Eh |
Sum of electronic and thermal Free Energies | -819.337666 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3175 | 0.2260 | 1.1953 | 2.6174 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.0135 | -59.6243 | -68.8279 | 3.7081 | -4.2561 | 0.8951 |