Title: | 000054422 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/34787 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 7 N 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: | -510.667138971 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.0402 | 3.7203 | -0.8413 | 8.8990 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.2620 | -70.8253 | -71.9287 | 6.1350 | -0.3129 | -0.2109 |
Energy | Value | Units |
---|---|---|
SCF Done: | -510.667122340 | Eh |
Zero-point correction | 0.138779 | Eh |
Thermal correction to Energy | 0.149850 | Eh |
Thermal correction to Enthalpy | 0.150795 | Eh |
Thermal correction to Gibbs Free Energy | 0.101257 | Eh |
Sum of electronic and zero-point Energies | -510.528343 | Eh |
Sum of electronic and thermal Energies | -510.517272 | Eh |
Sum of electronic and thermal Enthalpies | -510.516328 | Eh |
Sum of electronic and thermal Free Energies | -510.565865 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.3213 | -3.1519 | -0.0005 | 8.8982 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.8903 | -72.0469 | -71.9321 | -6.0033 | -0.0018 | 0.0253 |