GENERAL INFO
| Title: | Morph_SO2_Hydr_Top_Aligned |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486419 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C6H13N3O4S2 |
| 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: | -1496.85483932 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1496.8548393 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.9656 | -0.4589 | 2.1595 | 4.5387 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.4913 | -107.0818 | -106.5176 | -5.7297 | -12.0072 | -4.5413 |
Report data
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