Title: | 000011190 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/7407 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 2 H 4 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: | -338.011827630 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.6244 | 2.2303 | -1.3305 | 7.1152 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.1625 | -31.2803 | -35.0100 | -0.2208 | -5.2646 | 1.3724 |
Energy | Value | Units |
---|---|---|
SCF Done: | -338.011825077 | Eh |
Zero-point correction | 0.067627 | Eh |
Thermal correction to Energy | 0.074283 | Eh |
Thermal correction to Enthalpy | 0.075227 | Eh |
Thermal correction to Gibbs Free Energy | 0.037411 | Eh |
Sum of electronic and zero-point Energies | -337.944198 | Eh |
Sum of electronic and thermal Energies | -337.937542 | Eh |
Sum of electronic and thermal Enthalpies | -337.936598 | Eh |
Sum of electronic and thermal Free Energies | -337.974414 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.7201 | 1.9459 | 1.2965 | 7.1152 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-42.7355 | -31.4123 | -35.1672 | 0.4448 | -5.0337 | -1.6120 |