Title: | 000113994 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87324 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 11 N 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: | -720.817713529 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6152 | 2.0166 | -0.2636 | 2.1247 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.8018 | -56.5541 | -58.6761 | 2.8807 | 2.4106 | 2.5909 |
Energy | Value | Units |
---|---|---|
SCF Done: | -720.817713239 | Eh |
Zero-point correction | 0.158116 | Eh |
Thermal correction to Energy | 0.169089 | Eh |
Thermal correction to Enthalpy | 0.170034 | Eh |
Thermal correction to Gibbs Free Energy | 0.120245 | Eh |
Sum of electronic and zero-point Energies | -720.659597 | Eh |
Sum of electronic and thermal Energies | -720.648624 | Eh |
Sum of electronic and thermal Enthalpies | -720.647680 | Eh |
Sum of electronic and thermal Free Energies | -720.697468 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5294 | -2.0151 | 0.4163 | 2.1247 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.3046 | -59.0457 | -57.2789 | 2.0296 | -3.2739 | -2.3184 |