GENERAL INFO

Title: /vacuum/complexes szncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: 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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2005.94116973 Eh
Zero-point correction 0.003310 Eh
Thermal correction to Energy 0.011831 Eh
Thermal correction to Enthalpy 0.012775 Eh
Thermal correction to Gibbs Free Energy -0.033139 Eh
Sum of electronic and zero-point Energies -2005.937860 Eh
Sum of electronic and thermal Energies -2005.929338 Eh
Sum of electronic and thermal Enthalpies -2005.928394 Eh
Sum of electronic and thermal Free Energies -2005.974309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0741 -0.0054 0.2043 7.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0282 -113.8126 -113.8261 -0.0326 1.2529 0.0012

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