Title: | 000108498 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85945 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 6 Cl 1 N 1 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: | -1408.77590316 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.4045 | -3.8039 | 0.0010 | 6.6089 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.0156 | -109.8360 | -93.9912 | 12.1795 | -0.0254 | 0.0288 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1408.77592840 | Eh |
Zero-point correction | 0.126266 | Eh |
Thermal correction to Energy | 0.140273 | Eh |
Thermal correction to Enthalpy | 0.141217 | Eh |
Thermal correction to Gibbs Free Energy | 0.082573 | Eh |
Sum of electronic and zero-point Energies | -1408.649663 | Eh |
Sum of electronic and thermal Energies | -1408.635656 | Eh |
Sum of electronic and thermal Enthalpies | -1408.634711 | Eh |
Sum of electronic and thermal Free Energies | -1408.693355 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.7052 | 3.3349 | -0.0055 | 6.6084 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-85.6376 | -110.2602 | -93.9911 | 12.7115 | -0.0068 | 0.0212 |