GENERAL INFO
| Title: | NH_SDA_Rotated |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486431 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Ahmed, Yusef |
| Formula: | C2H6N4S |
| 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: | -696.488899616 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -696.4888996 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9006 | 1.8919 | 2.4783 | 3.6515 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -33.1071 | -54.1980 | -53.0724 | 4.0332 | 3.4194 | 0.6005 |
Report data
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