GENERAL INFO

Title: /vacuum/complexes tiofenozncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 3 S 1 Zn 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: -2161.02578815 Eh
Zero-point correction 0.070348 Eh
Thermal correction to Energy 0.082879 Eh
Thermal correction to Enthalpy 0.083823 Eh
Thermal correction to Gibbs Free Energy 0.023479 Eh
Sum of electronic and zero-point Energies -2160.955440 Eh
Sum of electronic and thermal Energies -2160.942909 Eh
Sum of electronic and thermal Enthalpies -2160.941965 Eh
Sum of electronic and thermal Free Energies -2161.002309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1356 0.6630 0.0264 6.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1362 -108.5020 -112.9199 -3.1879 -4.8217 1.0916

Report data Creative Commons License
This HTML file Creative Commons License