GENERAL INFO

Title: /vacuum/complexes h2salcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Al 1 Cl 3 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: -2022.64297411 Eh
Zero-point correction 0.023469 Eh
Thermal correction to Energy 0.031927 Eh
Thermal correction to Enthalpy 0.032871 Eh
Thermal correction to Gibbs Free Energy -0.011725 Eh
Sum of electronic and zero-point Energies -2022.619506 Eh
Sum of electronic and thermal Energies -2022.611047 Eh
Sum of electronic and thermal Enthalpies -2022.610103 Eh
Sum of electronic and thermal Free Energies -2022.654699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7209 -4.1313 -1.5892 5.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4583 -60.5920 -70.5654 -5.6543 -2.3966 3.6624

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