Title: | 000000017 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/5377 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 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: | -625.814321944 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2730 | 1.2103 | -1.1537 | 2.1015 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.2949 | -57.6959 | -73.4202 | 4.1600 | -5.2419 | -0.8511 |
Energy | Value | Units |
---|---|---|
SCF Done: | -625.814324019 | Eh |
Zero-point correction | 0.134881 | Eh |
Thermal correction to Energy | 0.145890 | Eh |
Thermal correction to Enthalpy | 0.146834 | Eh |
Thermal correction to Gibbs Free Energy | 0.096582 | Eh |
Sum of electronic and zero-point Energies | -625.679443 | Eh |
Sum of electronic and thermal Energies | -625.668434 | Eh |
Sum of electronic and thermal Enthalpies | -625.667490 | Eh |
Sum of electronic and thermal Free Energies | -625.717742 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2297 | 1.2171 | -1.1928 | 2.1015 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.7902 | -57.7491 | -72.8863 | 3.7513 | -5.4691 | -1.2839 |