Title: | /vacuum/complexes scnrush4 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17173 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 1 H 4 N 1 Ru 1 S 5 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | -1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2181.35287834 | Eh |
Zero-point correction | 0.049380 | Eh |
Thermal correction to Energy | 0.062722 | Eh |
Thermal correction to Enthalpy | 0.063666 | Eh |
Thermal correction to Gibbs Free Energy | 0.007696 | Eh |
Sum of electronic and zero-point Energies | -2181.303498 | Eh |
Sum of electronic and thermal Energies | -2181.290156 | Eh |
Sum of electronic and thermal Enthalpies | -2181.289212 | Eh |
Sum of electronic and thermal Free Energies | -2181.345182 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5207 | -1.9438 | 0.8958 | 2.6255 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-150.9823 | -114.6945 | -109.2055 | 4.8279 | 2.3928 | 1.8350 |