GENERAL INFO
| Title: | SIA_Se_Hydr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486369 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C2H6N2OSeS |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3063.52347317 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3063.5234732 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4727 | 3.4760 | -3.0112 | 4.8290 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.2136 | -56.7666 | -65.1743 | -0.1799 | 7.5578 | -0.1895 |
Report data
This HTML file
