GENERAL INFO
| Title: | /models_type1/ligands ImH_sv-p |
| Browse item: | https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/315 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Mariusz, Radon |
| Formula: | C3H4N2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -226.333213628 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -226.3332136 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2825 | 4.7725 | 0.0001 | 5.2902 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -21.8722 | -29.7031 | -32.2447 | 0.7664 | 0.0001 | 0.0000 |
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