Title: | 000124432 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90806 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 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: | -549.708777369 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2505 | -0.6766 | 0.6779 | 1.5751 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-47.3959 | -63.6531 | -58.3875 | 6.6028 | 5.1090 | -3.1079 |
Energy | Value | Units |
---|---|---|
SCF Done: | -549.708782263 | Eh |
Zero-point correction | 0.124556 | Eh |
Thermal correction to Energy | 0.134329 | Eh |
Thermal correction to Enthalpy | 0.135273 | Eh |
Thermal correction to Gibbs Free Energy | 0.087799 | Eh |
Sum of electronic and zero-point Energies | -549.584227 | Eh |
Sum of electronic and thermal Energies | -549.574454 | Eh |
Sum of electronic and thermal Enthalpies | -549.573509 | Eh |
Sum of electronic and thermal Free Energies | -549.620984 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2164 | 0.0953 | -0.9963 | 1.5753 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-47.6501 | -64.4589 | -57.4284 | -8.4593 | -0.1877 | 2.1565 |