Title: | 000066242 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39556 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | N 2 O 5 |
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: | -484.848098719 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | 0.2532 | 0.0000 | 0.2532 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.9829 | -41.5602 | -36.3736 | 0.0000 | -0.9809 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -484.848098808 | Eh |
Zero-point correction | 0.023368 | Eh |
Thermal correction to Energy | 0.030173 | Eh |
Thermal correction to Enthalpy | 0.031117 | Eh |
Thermal correction to Gibbs Free Energy | -0.008953 | Eh |
Sum of electronic and zero-point Energies | -484.824731 | Eh |
Sum of electronic and thermal Energies | -484.817926 | Eh |
Sum of electronic and thermal Enthalpies | -484.816982 | Eh |
Sum of electronic and thermal Free Energies | -484.857052 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | -0.2532 | 0.0000 | 0.2532 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-39.9847 | -41.5603 | -36.3719 | 0.0000 | 0.9777 | 0.0000 |