Title: | 000105970 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86563 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 6 O 7 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: | -1231.86769842 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0944 | 3.1685 | -2.5464 | 5.1087 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-89.8964 | -90.2672 | -105.0000 | -7.3514 | -8.3035 | 6.5132 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1231.86769892 | Eh |
Zero-point correction | 0.134445 | Eh |
Thermal correction to Energy | 0.150518 | Eh |
Thermal correction to Enthalpy | 0.151463 | Eh |
Thermal correction to Gibbs Free Energy | 0.090366 | Eh |
Sum of electronic and zero-point Energies | -1231.733254 | Eh |
Sum of electronic and thermal Energies | -1231.717181 | Eh |
Sum of electronic and thermal Enthalpies | -1231.716236 | Eh |
Sum of electronic and thermal Free Energies | -1231.777333 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.9950 | 3.1617 | 2.6706 | 5.1086 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.6043 | -89.6925 | -105.9434 | 8.3010 | -7.4505 | -6.3097 |