Title: | 000068156 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40613 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 6 N 2 |
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: | -227.093253246 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4018 | -1.1643 | 0.0036 | 3.5956 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-33.2682 | -24.4714 | -31.2211 | 0.7939 | 0.0078 | -0.0105 |
Energy | Value | Units |
---|---|---|
SCF Done: | -227.093265813 | Eh |
Zero-point correction | 0.091551 | Eh |
Thermal correction to Energy | 0.096435 | Eh |
Thermal correction to Enthalpy | 0.097379 | Eh |
Thermal correction to Gibbs Free Energy | 0.063470 | Eh |
Sum of electronic and zero-point Energies | -227.001715 | Eh |
Sum of electronic and thermal Energies | -226.996831 | Eh |
Sum of electronic and thermal Enthalpies | -226.995887 | Eh |
Sum of electronic and thermal Free Energies | -227.029796 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7108 | 3.5247 | 0.0015 | 3.5956 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-26.0884 | -32.1912 | -31.2216 | 3.6639 | 0.0028 | 0.0122 |