GENERAL INFO

Title: /noDisp/complexes sin-cncunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 9 Cu 1 N 4
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.701374011 Eh

Energy Value Units
HF -459.701374 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1258 0.0043 0.7544 10.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0028 -15.7767 -38.6931 0.0177 2.2837 -0.0008

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