GENERAL INFO

Title: /vacuum/complexes smegacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Cl 3 Ga 1 S 1
Calculation type: Single point TS
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: -1821.07267756 Eh
Zero-point correction 0.042452 Eh
Thermal correction to Energy 0.052651 Eh
Thermal correction to Enthalpy 0.053595 Eh
Thermal correction to Gibbs Free Energy 0.003783 Eh
Sum of electronic and zero-point Energies -1821.030226 Eh
Sum of electronic and thermal Energies -1821.020027 Eh
Sum of electronic and thermal Enthalpies -1821.019083 Eh
Sum of electronic and thermal Free Energies -1821.068895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8287 -0.0911 -0.0001 2.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3349 -88.5079 -87.9498 -0.7701 -0.0004 -0.0001

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