GENERAL INFO

Title: /vacuum/complexes shhgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.381562513 Eh
Zero-point correction 0.009643 Eh
Thermal correction to Energy 0.017498 Eh
Thermal correction to Enthalpy 0.018442 Eh
Thermal correction to Gibbs Free Energy -0.030217 Eh
Sum of electronic and zero-point Energies -575.371919 Eh
Sum of electronic and thermal Energies -575.364065 Eh
Sum of electronic and thermal Enthalpies -575.363121 Eh
Sum of electronic and thermal Free Energies -575.411780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 -0.0385 0.0000 0.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1345 -106.1974 -86.9699 2.4667 0.0013 0.0005

Report data Creative Commons License
This HTML file Creative Commons License