Title: | 000109325 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85723 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 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: | -1429.01859959 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5265 | -2.7976 | -1.6155 | 6.4014 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.4946 | -85.1046 | -97.0068 | -1.9352 | -7.1854 | -1.0926 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1429.01858452 | Eh |
Zero-point correction | 0.128642 | Eh |
Thermal correction to Energy | 0.143639 | Eh |
Thermal correction to Enthalpy | 0.144583 | Eh |
Thermal correction to Gibbs Free Energy | 0.082993 | Eh |
Sum of electronic and zero-point Energies | -1428.889942 | Eh |
Sum of electronic and thermal Energies | -1428.874945 | Eh |
Sum of electronic and thermal Enthalpies | -1428.874001 | Eh |
Sum of electronic and thermal Free Energies | -1428.935592 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9588 | -2.2920 | -0.4686 | 6.4015 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.8495 | -84.9502 | -94.3930 | -2.0732 | -6.1634 | -4.8125 |