Title: | H2-S3-from-H6PtW6O24(4e_4H) |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194092 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Lang, Zhongling |
Formula: | H10O24PtW6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -2 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.86196562 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0452 | 7.0228 | 5.1450 | 8.7059 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-434.1551 | -408.4444 | -368.6676 | 17.8779 | -7.7255 | -77.3572 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2337.86196562 | Eh |
Zero-point correction | 0.189878 | Eh |
Thermal correction to Energy | 0.232342 | Eh |
Thermal correction to Enthalpy | 0.233286 | Eh |
Thermal correction to Gibbs Free Energy | 0.114799 | Eh |
Sum of electronic and zero-point Energies | -2337.672088 | Eh |
Sum of electronic and thermal Energies | -2337.629624 | Eh |
Sum of electronic and thermal Enthalpies | -2337.628680 | Eh |
Sum of electronic and thermal Free Energies | -2337.747166 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0452 | 7.0227 | 5.1452 | 8.7060 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-434.1530 | -408.4444 | -368.6654 | 17.8777 | -7.7254 | -77.3564 |