GENERAL INFO

Title: /vacuum/complexes shgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 Cl 3 Ga 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: -1781.76007273 Eh
Zero-point correction 0.012105 Eh
Thermal correction to Energy 0.020925 Eh
Thermal correction to Enthalpy 0.021869 Eh
Thermal correction to Gibbs Free Energy -0.025168 Eh
Sum of electronic and zero-point Energies -1781.747967 Eh
Sum of electronic and thermal Energies -1781.739147 Eh
Sum of electronic and thermal Enthalpies -1781.738203 Eh
Sum of electronic and thermal Free Energies -1781.785240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7718 -1.1103 0.0024 1.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9452 -76.1567 -81.5409 2.1676 -0.0060 -0.0105

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