Title: | 000058297 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/35430 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 13 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: | -628.477227258 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.8225 | 3.8933 | -1.6523 | 6.4144 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-59.1478 | -87.7545 | -90.9308 | -1.3306 | 2.7341 | -2.1310 |
Energy | Value | Units |
---|---|---|
SCF Done: | -628.477243465 | Eh |
Zero-point correction | 0.225208 | Eh |
Thermal correction to Energy | 0.238804 | Eh |
Thermal correction to Enthalpy | 0.239748 | Eh |
Thermal correction to Gibbs Free Energy | 0.184157 | Eh |
Sum of electronic and zero-point Energies | -628.252036 | Eh |
Sum of electronic and thermal Energies | -628.238440 | Eh |
Sum of electronic and thermal Enthalpies | -628.237496 | Eh |
Sum of electronic and thermal Free Energies | -628.293087 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.9877 | -4.0123 | -0.4086 | 6.4143 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.0343 | -87.0710 | -91.8981 | -0.0845 | -1.8999 | 0.6386 |