Title: | nitrophenylazide |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13316 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C6H4N4O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RBP86 - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -600.388598025 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7070 | -1.7867 | -4.7583 | 5.1317 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.1028 | -57.8001 | -122.0046 | 2.9283 | 9.1598 | -2.5347 |
Energy | Value | Units |
---|---|---|
SCF Done: | -600.388598025 | Eh |
Zero-point correction | 0.102868 | Eh |
Thermal correction to Energy | 0.112596 | Eh |
Thermal correction to Enthalpy | 0.113540 | Eh |
Thermal correction to Gibbs Free Energy | 0.066513 | Eh |
Sum of electronic and zero-point Energies | -600.285730 | Eh |
Sum of electronic and thermal Energies | -600.276002 | Eh |
Sum of electronic and thermal Enthalpies | -600.275058 | Eh |
Sum of electronic and thermal Free Energies | -600.322085 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7070 | -1.7867 | -4.7583 | 5.1317 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.1028 | -57.8002 | -122.0046 | 2.9283 | 9.1598 | -2.5347 |