GENERAL INFO

Title: /vacuum/complexes shalcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2022.18130639 Eh
Zero-point correction 0.013417 Eh
Thermal correction to Energy 0.021493 Eh
Thermal correction to Enthalpy 0.022437 Eh
Thermal correction to Gibbs Free Energy -0.021475 Eh
Sum of electronic and zero-point Energies -2022.167890 Eh
Sum of electronic and thermal Energies -2022.159814 Eh
Sum of electronic and thermal Enthalpies -2022.158869 Eh
Sum of electronic and thermal Free Energies -2022.202782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1259 -0.8885 0.0007 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2059 -76.3606 -81.3505 -1.6636 0.0013 -0.0048

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