Title: | 000107273 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85239 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 7 N 1 O 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: | -286.199858966 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.1394 | 1.5542 | 0.5497 | 5.3973 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-43.8515 | -33.4751 | -35.7868 | 3.3156 | -3.5760 | -2.3874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -286.199862325 | Eh |
Zero-point correction | 0.104125 | Eh |
Thermal correction to Energy | 0.111314 | Eh |
Thermal correction to Enthalpy | 0.112259 | Eh |
Thermal correction to Gibbs Free Energy | 0.073192 | Eh |
Sum of electronic and zero-point Energies | -286.095737 | Eh |
Sum of electronic and thermal Energies | -286.088548 | Eh |
Sum of electronic and thermal Enthalpies | -286.087604 | Eh |
Sum of electronic and thermal Free Energies | -286.126671 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.1076 | -1.6272 | -0.6297 | 5.3973 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-46.0381 | -33.6799 | -35.5708 | -3.7209 | 3.2736 | -2.4877 |