GENERAL INFO

Title: /vacuum/complexes tiofenogacl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1935.84051267 Eh
Zero-point correction 0.071423 Eh
Thermal correction to Energy 0.083209 Eh
Thermal correction to Enthalpy 0.084154 Eh
Thermal correction to Gibbs Free Energy 0.029654 Eh
Sum of electronic and zero-point Energies -1935.769090 Eh
Sum of electronic and thermal Energies -1935.757303 Eh
Sum of electronic and thermal Enthalpies -1935.756359 Eh
Sum of electronic and thermal Free Energies -1935.810859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3739 -0.0004 -0.8674 5.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4981 -86.5665 -91.2969 0.0022 -0.4052 0.0032

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