GENERAL INFO

Title: /noDisp/complexes sin-scncunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 9 Cu 1 N 4 S 1
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: -857.915919816 Eh

Energy Value Units
HF -857.9159198 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3365 1.9029 1.1386 11.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2900 -34.9962 -48.7822 -1.0108 3.3958 -0.7891

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