Title: | /DSOH DSOH_Reactant |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328057 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Rodriguez, Sindy |
Formula: | H2OS |
Calculation type: | Single point Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -474.582194743 | Eh |
Zero-point correction | 0.017205 | Eh |
Thermal correction to Energy | 0.020605 | Eh |
Thermal correction to Enthalpy | 0.021549 | Eh |
Thermal correction to Gibbs Free Energy | -0.006848 | Eh |
Sum of electronic and zero-point Energies | -474.564990 | Eh |
Sum of electronic and thermal Energies | -474.561590 | Eh |
Sum of electronic and thermal Enthalpies | -474.560646 | Eh |
Sum of electronic and thermal Free Energies | -474.589043 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0371 | 0.8739 | 1.5557 | 1.7848 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.8445 | -18.4131 | -19.9732 | -1.0352 | 2.6382 | 0.0657 |