GENERAL INFO

Title: /noDisp/complexes sin-nchcunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 Cu 1 N 4
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.946701124 Eh

Energy Value Units
HF -459.9467011 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 0.0003 0.1974 0.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
8.6056 -10.0387 -35.1863 0.0000 -0.4094 -0.0005

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