GENERAL INFO

Title: /vacuum/complexes h2shgi2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: -575.858752304 Eh
Zero-point correction 0.017648 Eh
Thermal correction to Energy 0.026867 Eh
Thermal correction to Enthalpy 0.027811 Eh
Thermal correction to Gibbs Free Energy -0.024697 Eh
Sum of electronic and zero-point Energies -575.841105 Eh
Sum of electronic and thermal Energies -575.831885 Eh
Sum of electronic and thermal Enthalpies -575.830941 Eh
Sum of electronic and thermal Free Energies -575.883449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 1.8825 1.1678 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9774 -77.9125 -79.4162 0.2227 -0.0289 4.5862

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