GENERAL INFO
| Title: | S_SDA_Hydr_Flat |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486410 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C2H7N3S2 |
| 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: | -1040.42147221 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1040.4214722 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.4595 | 4.1499 | 0.4243 | 4.1967 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -61.4098 | -55.1578 | -53.1300 | -0.3610 | 3.8241 | 0.0467 |
Report data
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