GENERAL INFO

Title: /vacuum/complexes ncsgacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Ga 1 N 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: -1874.02638304 Eh
Zero-point correction 0.013922 Eh
Thermal correction to Energy 0.023876 Eh
Thermal correction to Enthalpy 0.024820 Eh
Thermal correction to Gibbs Free Energy -0.025558 Eh
Sum of electronic and zero-point Energies -1874.012461 Eh
Sum of electronic and thermal Energies -1874.002507 Eh
Sum of electronic and thermal Enthalpies -1874.001563 Eh
Sum of electronic and thermal Free Energies -1874.051941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7508 -0.0033 -0.0009 0.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5307 -88.7160 -88.7024 -0.0037 -0.0001 0.0002

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