GENERAL INFO

Title: /models_type1/ligands ImH_tzvp
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mariusz, Radon
Formula: C3H4N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -226.329684351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1170 4.4810 -0.0001 4.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3135 -29.7759 -32.1306 -0.7654 0.0001 0.0000

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