Title: | 000124491 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90774 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 4 Br 1 N 3 O 2 |
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: | -482.332170127 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1027 | -2.7764 | 0.0007 | 4.1635 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.6521 | -66.8667 | -64.9368 | -0.7536 | 0.0001 | -0.0002 |
Energy | Value | Units |
---|---|---|
SCF Done: | -482.332152505 | Eh |
Zero-point correction | 0.090294 | Eh |
Thermal correction to Energy | 0.099561 | Eh |
Thermal correction to Enthalpy | 0.100505 | Eh |
Thermal correction to Gibbs Free Energy | 0.054690 | Eh |
Sum of electronic and zero-point Energies | -482.241859 | Eh |
Sum of electronic and thermal Energies | -482.232592 | Eh |
Sum of electronic and thermal Enthalpies | -482.231647 | Eh |
Sum of electronic and thermal Free Energies | -482.277462 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2646 | -3.4937 | 0.0007 | 4.1635 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.6894 | -68.1879 | -64.9366 | -1.2354 | 0.0006 | -0.0001 |