Title: | 000108937 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85663 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 5 F 3 N 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: | -1114.08497285 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.1595 | 1.5610 | 0.0041 | 5.3905 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.2235 | -73.6278 | -91.4974 | 15.5800 | 0.0008 | 0.0036 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1114.08500183 | Eh |
Zero-point correction | 0.119883 | Eh |
Thermal correction to Energy | 0.131910 | Eh |
Thermal correction to Enthalpy | 0.132854 | Eh |
Thermal correction to Gibbs Free Energy | 0.081278 | Eh |
Sum of electronic and zero-point Energies | -1113.965119 | Eh |
Sum of electronic and thermal Energies | -1113.953092 | Eh |
Sum of electronic and thermal Enthalpies | -1113.952148 | Eh |
Sum of electronic and thermal Free Energies | -1114.003724 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.2577 | 1.1872 | -0.0002 | 5.3901 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.3258 | -71.2820 | -91.4983 | -15.4055 | 0.0002 | 0.0002 |