GENERAL INFO

Title: /noDisp/complexes sin-scunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 9 Cu 1 N 3 S 1
Calculation type: Single point Structure
Method(s): B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.256587199 Eh

Energy Value Units
HF -765.2565872 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6796 0.0298 2.6136 10.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8040 -39.3904 -39.6055 -0.0879 -7.1882 0.0154

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