Title: | 000065725 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38318 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 6 N 2 O 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: | -377.382797494 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5129 | 4.3342 | -0.3953 | 4.6076 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.6829 | -50.5276 | -38.2352 | -0.6241 | 0.0907 | -0.0320 |
Energy | Value | Units |
---|---|---|
SCF Done: | -377.382805908 | Eh |
Zero-point correction | 0.100656 | Eh |
Thermal correction to Energy | 0.107407 | Eh |
Thermal correction to Enthalpy | 0.108351 | Eh |
Thermal correction to Gibbs Free Energy | 0.069973 | Eh |
Sum of electronic and zero-point Energies | -377.282149 | Eh |
Sum of electronic and thermal Energies | -377.275399 | Eh |
Sum of electronic and thermal Enthalpies | -377.274455 | Eh |
Sum of electronic and thermal Free Energies | -377.312832 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3936 | -4.3834 | 0.2724 | 4.6077 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-34.6642 | -50.7409 | -38.2319 | 0.2080 | -0.1098 | -0.3942 |