Title: | 000117830 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90394 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 7 Cl 1 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: | -1467.00637435 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9191 | 7.8300 | -1.1967 | 8.1501 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.3067 | -103.6256 | -101.2054 | 3.4884 | -1.5669 | 0.4697 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1467.00627633 | Eh |
Zero-point correction | 0.137260 | Eh |
Thermal correction to Energy | 0.151867 | Eh |
Thermal correction to Enthalpy | 0.152811 | Eh |
Thermal correction to Gibbs Free Energy | 0.093748 | Eh |
Sum of electronic and zero-point Energies | -1466.869016 | Eh |
Sum of electronic and thermal Energies | -1466.854410 | Eh |
Sum of electronic and thermal Enthalpies | -1466.853466 | Eh |
Sum of electronic and thermal Free Energies | -1466.912528 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.3412 | 5.0458 | 0.8696 | 8.1502 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.6534 | -82.9708 | -101.0216 | -8.0676 | -0.6915 | 1.6537 |