GENERAL INFO

Title: /vacuum/complexes h2sgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1782.21821192 Eh
Zero-point correction 0.021855 Eh
Thermal correction to Energy 0.031121 Eh
Thermal correction to Enthalpy 0.032066 Eh
Thermal correction to Gibbs Free Energy -0.015484 Eh
Sum of electronic and zero-point Energies -1782.196357 Eh
Sum of electronic and thermal Energies -1782.187091 Eh
Sum of electronic and thermal Enthalpies -1782.186146 Eh
Sum of electronic and thermal Free Energies -1782.233696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5718 -0.1871 -1.6452 4.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2442 -68.5651 -69.4200 -0.5022 -5.1802 0.2270

Report data Creative Commons License
This HTML file Creative Commons License