GENERAL INFO

Title: /vacuum/complexes scngacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 Ga 1 N 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: -1874.00893425 Eh
Zero-point correction 0.013257 Eh
Thermal correction to Energy 0.023450 Eh
Thermal correction to Enthalpy 0.024394 Eh
Thermal correction to Gibbs Free Energy -0.025917 Eh
Sum of electronic and zero-point Energies -1873.995677 Eh
Sum of electronic and thermal Energies -1873.985484 Eh
Sum of electronic and thermal Enthalpies -1873.984540 Eh
Sum of electronic and thermal Free Energies -1874.034851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1108 1.5780 -0.0056 2.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7510 -87.6881 -88.3763 -5.0945 0.0122 -0.0030

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