GENERAL INFO
| Title: | /noDisp/complexes sin-scnrush4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15329 |
| 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 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2181.33603259 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2181.3360326 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5207 | -1.9438 | 0.8958 | 2.6255 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.9823 | -114.6945 | -109.2055 | 4.8279 | 2.3928 | 1.8350 |
Report data
This HTML file
