Title: | 000110922 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88759 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 16 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: | -788.085985809 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0066 | 1.6729 | 1.1497 | 2.0299 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-71.7996 | -76.9764 | -75.7382 | -2.6778 | -0.4065 | -2.1147 |
Energy | Value | Units |
---|---|---|
SCF Done: | -788.086206678 | Eh |
Zero-point correction | 0.234300 | Eh |
Thermal correction to Energy | 0.245559 | Eh |
Thermal correction to Enthalpy | 0.246503 | Eh |
Thermal correction to Gibbs Free Energy | 0.198490 | Eh |
Sum of electronic and zero-point Energies | -787.851906 | Eh |
Sum of electronic and thermal Energies | -787.840648 | Eh |
Sum of electronic and thermal Enthalpies | -787.839704 | Eh |
Sum of electronic and thermal Free Energies | -787.887717 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0039 | 1.8380 | 0.8621 | 2.0302 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-71.8127 | -77.0377 | -75.0057 | -2.5943 | 0.0760 | -1.5625 |