Title: | 000118115 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90334 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 4 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: | -225.835263836 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.4281 | 1.1184 | -2.5484 | 5.2300 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-33.0326 | -29.1943 | -28.2717 | 0.6432 | -1.5429 | 2.5909 |
Energy | Value | Units |
---|---|---|
SCF Done: | -225.835264438 | Eh |
Zero-point correction | 0.066587 | Eh |
Thermal correction to Energy | 0.071381 | Eh |
Thermal correction to Enthalpy | 0.072325 | Eh |
Thermal correction to Gibbs Free Energy | 0.039043 | Eh |
Sum of electronic and zero-point Energies | -225.768678 | Eh |
Sum of electronic and thermal Energies | -225.763884 | Eh |
Sum of electronic and thermal Enthalpies | -225.762939 | Eh |
Sum of electronic and thermal Free Energies | -225.796221 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.4642 | 0.5552 | 2.6674 | 5.2300 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.2547 | -28.2465 | -29.3459 | -0.3485 | -1.1728 | -2.6180 |