Title: | 000109558 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85182 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 7 N 1 O 4 |
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: | -511.627650791 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.4534 | 1.2378 | -2.5449 | 4.4648 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-32.8501 | -51.6311 | -56.4257 | -3.3380 | -7.3236 | 1.3544 |
Energy | Value | Units |
---|---|---|
SCF Done: | -511.627654444 | Eh |
Zero-point correction | 0.116792 | Eh |
Thermal correction to Energy | 0.127086 | Eh |
Thermal correction to Enthalpy | 0.128030 | Eh |
Thermal correction to Gibbs Free Energy | 0.079702 | Eh |
Sum of electronic and zero-point Energies | -511.510862 | Eh |
Sum of electronic and thermal Energies | -511.500569 | Eh |
Sum of electronic and thermal Enthalpies | -511.499625 | Eh |
Sum of electronic and thermal Free Energies | -511.547952 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.5966 | 2.1113 | 1.5944 | 4.4649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-32.9167 | -54.6296 | -53.2257 | 8.0213 | 0.1684 | -2.0797 |