GENERAL INFO

Title: /noDisp/complexes sin-ncsznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 N 1 S 1 Zn 1
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -758.136114322 Eh

Energy Value Units
HF -758.1361143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 -4.6971 0.0000 4.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4462 -52.6384 -44.4453 0.0352 0.0000 0.0000

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