GENERAL INFO
| Title: | Morph_SO_Hydr_Bottom_Aligned |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486373 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C6H13N3O3S2 |
| 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: | -1421.71705652 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1421.7170565 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.3562 | -3.8213 | 0.9285 | 4.1598 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.7839 | -95.0173 | -98.3682 | 1.4904 | -12.1998 | -6.0721 |
Report data
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