Title: | 000109606 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85162 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 5 F 5 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: | -1051.97917585 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4750 | 0.9793 | -1.0051 | 2.0358 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-71.5657 | -66.1054 | -64.2943 | -0.0523 | -4.0602 | -2.0284 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1051.97918741 | Eh |
Zero-point correction | 0.088618 | Eh |
Thermal correction to Energy | 0.099760 | Eh |
Thermal correction to Enthalpy | 0.100704 | Eh |
Thermal correction to Gibbs Free Energy | 0.050413 | Eh |
Sum of electronic and zero-point Energies | -1051.890570 | Eh |
Sum of electronic and thermal Energies | -1051.879427 | Eh |
Sum of electronic and thermal Enthalpies | -1051.878483 | Eh |
Sum of electronic and thermal Free Energies | -1051.928775 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5454 | -0.8836 | 0.9879 | 2.0359 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.5588 | -66.1758 | -64.3657 | -0.0097 | 3.8937 | -1.7078 |