GENERAL INFO
| Title: | SIA_O_Hydr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486401 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C2H6N2O2S |
| 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: | -737.322622837 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -737.3226228 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.5298 | 4.7164 | 2.8872 | 5.7376 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -48.6259 | -47.0063 | -50.1064 | -3.9442 | 5.8108 | 0.3827 |
Report data
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