Title: | 000064786 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38870 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 6 N 2 O 2 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: | -927.442631504 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.0721 | -5.6052 | -0.0012 | 9.8273 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.0446 | -60.6932 | -87.5531 | 9.8062 | 0.0008 | 0.0036 |
Energy | Value | Units |
---|---|---|
SCF Done: | -927.442616323 | Eh |
Zero-point correction | 0.122230 | Eh |
Thermal correction to Energy | 0.132988 | Eh |
Thermal correction to Enthalpy | 0.133932 | Eh |
Thermal correction to Gibbs Free Energy | 0.085900 | Eh |
Sum of electronic and zero-point Energies | -927.320386 | Eh |
Sum of electronic and thermal Energies | -927.309628 | Eh |
Sum of electronic and thermal Enthalpies | -927.308684 | Eh |
Sum of electronic and thermal Free Energies | -927.356716 | Eh |
X | Y | Z | Total |
---|---|---|---|
9.2345 | 3.3617 | 0.0012 | 9.8274 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.0601 | -57.0185 | -87.5528 | -2.4725 | 0.0008 | 0.0039 |