GENERAL INFO

Title: /noDisp/complexes sin-ncscunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15505
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: -857.928798507 Eh

Energy Value Units
HF -857.9287985 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2677 0.0114 2.2494 10.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2765 -32.9757 -49.9409 -0.0143 -3.0089 -0.0058

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