Title: | 000105834 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86605 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 16 H 32 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: | -1176.28005379 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0507 | 0.2579 | -0.0428 | 2.0673 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-101.4570 | -122.5362 | -132.2212 | 8.6769 | 5.9993 | 6.0383 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1176.27997840 | Eh |
Zero-point correction | 0.448738 | Eh |
Thermal correction to Energy | 0.472923 | Eh |
Thermal correction to Enthalpy | 0.473867 | Eh |
Thermal correction to Gibbs Free Energy | 0.389092 | Eh |
Sum of electronic and zero-point Energies | -1175.831240 | Eh |
Sum of electronic and thermal Energies | -1175.807055 | Eh |
Sum of electronic and thermal Enthalpies | -1175.806111 | Eh |
Sum of electronic and thermal Free Energies | -1175.890887 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0595 | 0.1838 | 0.0031 | 2.0677 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.3286 | -124.2650 | -130.9713 | 6.7818 | 7.4307 | 6.6050 |