GENERAL INFO

Title: /vacuum/complexes smezncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2046.08051589 Eh
Zero-point correction 0.040823 Eh
Thermal correction to Energy 0.051764 Eh
Thermal correction to Enthalpy 0.052708 Eh
Thermal correction to Gibbs Free Energy 0.000894 Eh
Sum of electronic and zero-point Energies -2046.039692 Eh
Sum of electronic and thermal Energies -2046.028752 Eh
Sum of electronic and thermal Enthalpies -2046.027808 Eh
Sum of electronic and thermal Free Energies -2046.079622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8200 -0.1619 0.0012 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2873 -109.7644 -109.1544 -0.6120 -0.0044 0.0005

Report data Creative Commons License
This HTML file Creative Commons License