GENERAL INFO
| Title: | /noDisp/ligands sin-nhcb3lyp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15780 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 3 H 4 N 2 |
| 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: | -226.179734988 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -226.179735 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0001 | 3.0929 | 0.0010 | 3.0929 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -19.3156 | -34.8515 | -33.0888 | -0.0025 | 0.0032 | -0.0016 |
Report data
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