Title: | 000260564 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/159412 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C4H4BrN3O2 |
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: | -482.330726860 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2387 | -0.9905 | -0.0010 | 1.5860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.1592 | -65.1539 | -65.4204 | 5.3977 | -0.0036 | -0.0073 |
Energy | Value | Units |
---|---|---|
SCF Done: | -482.330725055 | Eh |
Zero-point correction | 0.089320 | Eh |
Thermal correction to Energy | 0.098724 | Eh |
Thermal correction to Enthalpy | 0.099668 | Eh |
Thermal correction to Gibbs Free Energy | 0.052794 | Eh |
Sum of electronic and zero-point Energies | -482.241406 | Eh |
Sum of electronic and thermal Energies | -482.232001 | Eh |
Sum of electronic and thermal Enthalpies | -482.231057 | Eh |
Sum of electronic and thermal Free Energies | -482.277931 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1634 | -1.0780 | -0.0012 | 1.5860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.3367 | -65.9452 | -65.4202 | 5.1219 | -0.0046 | -0.0039 |