GENERAL INFO

Title: /noDisp/complexes sin-scnniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 1 Ni 1 P 1 S 1
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1005.22730286 Eh

Energy Value Units
HF -1005.2273029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7036 6.4445 0.0000 6.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6650 -90.1851 -59.4989 -0.2834 0.0000 0.0000

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