Title: | 000059886 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/37451 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 8 N 2 O 3 |
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: | -491.786710551 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.3294 | -1.3230 | 0.0727 | 3.5834 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-40.5798 | -57.7164 | -53.2321 | -16.6916 | 0.6152 | 0.2699 |
Energy | Value | Units |
---|---|---|
SCF Done: | -491.786712438 | Eh |
Zero-point correction | 0.129088 | Eh |
Thermal correction to Energy | 0.139929 | Eh |
Thermal correction to Enthalpy | 0.140873 | Eh |
Thermal correction to Gibbs Free Energy | 0.091107 | Eh |
Sum of electronic and zero-point Energies | -491.657625 | Eh |
Sum of electronic and thermal Energies | -491.646783 | Eh |
Sum of electronic and thermal Enthalpies | -491.645839 | Eh |
Sum of electronic and thermal Free Energies | -491.695605 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.3008 | 1.3946 | -0.0144 | 3.5834 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.9800 | -58.3979 | -53.2175 | 16.3133 | -0.0034 | 0.0111 |