GENERAL INFO

Title: /noDisp/complexes sin-ncshgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 I 2 Hg 1 N 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: -667.622781895 Eh

Energy Value Units
HF -667.6227819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7804 -2.3853 0.0000 5.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0692 -119.0655 -94.7973 -8.7328 0.0000 0.0000

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