GENERAL INFO
| Title: | NH_SDA_Hydr_Flat |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486354 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C2H8N4S |
| 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: | -697.606640582 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -697.6066406 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2851 | 3.1171 | -1.0239 | 3.5237 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.2479 | -47.9634 | -48.5124 | 3.5465 | 3.2568 | 0.9105 |
Report data
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