Title: | 000068176 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40586 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | Br 2 O 1 S 1 |
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: | -499.826690666 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | -0.0751 | 1.7045 | 1.7061 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.6109 | -52.0459 | -48.2527 | -0.0001 | 0.0002 | 1.8771 |
Energy | Value | Units |
---|---|---|
SCF Done: | -499.826716876 | Eh |
Zero-point correction | 0.004544 | Eh |
Thermal correction to Energy | 0.010196 | Eh |
Thermal correction to Enthalpy | 0.011140 | Eh |
Thermal correction to Gibbs Free Energy | -0.028264 | Eh |
Sum of electronic and zero-point Energies | -499.822173 | Eh |
Sum of electronic and thermal Energies | -499.816521 | Eh |
Sum of electronic and thermal Enthalpies | -499.815576 | Eh |
Sum of electronic and thermal Free Energies | -499.854980 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.1486 | 1.6995 | 1.7060 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.6107 | -51.3251 | -48.9344 | 0.0000 | 0.0000 | 3.2618 |