Title: | 000106760 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86371 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 6 O 3 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: | -969.512692947 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0070 | -2.3932 | -0.4123 | 3.1505 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.7368 | -84.0409 | -86.8142 | 3.5648 | 1.9162 | -0.7896 |
Energy | Value | Units |
---|---|---|
SCF Done: | -969.512684738 | Eh |
Zero-point correction | 0.129029 | Eh |
Thermal correction to Energy | 0.140017 | Eh |
Thermal correction to Enthalpy | 0.140962 | Eh |
Thermal correction to Gibbs Free Energy | 0.090671 | Eh |
Sum of electronic and zero-point Energies | -969.383656 | Eh |
Sum of electronic and thermal Energies | -969.372667 | Eh |
Sum of electronic and thermal Enthalpies | -969.371723 | Eh |
Sum of electronic and thermal Free Energies | -969.422014 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9334 | -2.4661 | -0.3241 | 3.1504 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.9771 | -85.0865 | -86.8185 | 2.9407 | 1.3924 | -1.2279 |