GENERAL INFO

Title: /noDisp/complexes sin-nhccunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 13 Cu 1 N 5
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: -592.766109094 Eh

Energy Value Units
HF -592.7661091 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2973 -0.0046 -0.1052 4.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
2.0715 -31.9584 -39.7458 -0.0020 1.2401 -0.0209

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