GENERAL INFO

Title: /Phenazine/Phenazine-H2/Charge_3 q3_p17_M4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322457
Program: Gaussian 16 EM64L-G16RevB.01
Author: Lamsabhi, Al Mokhtar
Formula: C12H6N2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -568.768887762 Eh

Spin

S^2

S**2 before annihilation = 3.8054

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0312 0.0358 0.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
70.7082 -33.4871 -72.9679 -0.0001 0.0196 0.0375

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