GENERAL INFO
| Title: | O_SDA_Mesyl_Hydr_Flat |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486426 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C3H9N3O3S2 |
| 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: | -1305.06238299 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1305.062383 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3684 | 1.8416 | 1.8487 | 5.0884 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -85.3169 | -71.4322 | -82.9171 | 13.3022 | 12.6955 | 0.6125 |
Report data
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