Title: | 000105408 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86779 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 11 N 1 O 1 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: | -724.672383065 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4991 | 2.3718 | -0.0379 | 2.8061 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.5135 | -57.8237 | -57.9502 | 5.9555 | 6.8605 | -4.2466 |
Energy | Value | Units |
---|---|---|
SCF Done: | -724.672371336 | Eh |
Zero-point correction | 0.155782 | Eh |
Thermal correction to Energy | 0.166257 | Eh |
Thermal correction to Enthalpy | 0.167202 | Eh |
Thermal correction to Gibbs Free Energy | 0.118202 | Eh |
Sum of electronic and zero-point Energies | -724.516589 | Eh |
Sum of electronic and thermal Energies | -724.506114 | Eh |
Sum of electronic and thermal Enthalpies | -724.505170 | Eh |
Sum of electronic and thermal Free Energies | -724.554170 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6634 | -2.1228 | 0.7761 | 2.8063 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.9493 | -58.9631 | -55.1168 | -8.8885 | -4.7736 | -2.6584 |