GENERAL INFO

Title: /vacuum/complexes tiofenohgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16755
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 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -729.488755217 Eh
Zero-point correction 0.068567 Eh
Thermal correction to Energy 0.079611 Eh
Thermal correction to Enthalpy 0.080555 Eh
Thermal correction to Gibbs Free Energy 0.023099 Eh
Sum of electronic and zero-point Energies -729.420188 Eh
Sum of electronic and thermal Energies -729.409145 Eh
Sum of electronic and thermal Enthalpies -729.408201 Eh
Sum of electronic and thermal Free Energies -729.465656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0765 1.8207 0.6388 2.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9450 -104.6721 -99.8127 2.7299 1.3829 0.8428

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