GENERAL INFO
| Title: | Se_SDA_Hydr_Flat |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486367 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C2H7N3SeS |
| 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: | -3043.63925074 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3043.6392507 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3569 | 3.6732 | 1.0415 | 3.8346 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.7922 | -59.6267 | -58.6415 | 1.9613 | 2.9910 | -0.8788 |
Report data
This HTML file
