Title: | 000117173 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89725 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 6 O 4 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: | -816.199767043 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4638 | 1.7051 | 0.6891 | 1.8966 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.1498 | -51.2599 | -54.4151 | -3.1073 | 5.5156 | -3.8941 |
Energy | Value | Units |
---|---|---|
SCF Done: | -816.199741981 | Eh |
Zero-point correction | 0.096935 | Eh |
Thermal correction to Energy | 0.105767 | Eh |
Thermal correction to Enthalpy | 0.106712 | Eh |
Thermal correction to Gibbs Free Energy | 0.062341 | Eh |
Sum of electronic and zero-point Energies | -816.102807 | Eh |
Sum of electronic and thermal Energies | -816.093974 | Eh |
Sum of electronic and thermal Enthalpies | -816.093030 | Eh |
Sum of electronic and thermal Free Energies | -816.137401 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4933 | 1.7231 | -0.6202 | 1.8966 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.6158 | -51.5492 | -54.3193 | 3.5958 | 5.8775 | 3.8471 |