GENERAL INFO

Title: /noDisp/complexes sin-tiofenohgi2_newfix2freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/14988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 I 2 Hg 1 S 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: -729.470016579 Eh

Energy Value Units
HF -729.4700166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7967 1.6406 0.0000 1.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2520 -95.4230 -103.7483 2.6697 0.0000 0.0000

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