GENERAL INFO

Title: /vacuum/complexes h2szncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 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: -2007.40495996 Eh
Zero-point correction 0.019882 Eh
Thermal correction to Energy 0.030041 Eh
Thermal correction to Enthalpy 0.030985 Eh
Thermal correction to Gibbs Free Energy -0.020575 Eh
Sum of electronic and zero-point Energies -2007.385078 Eh
Sum of electronic and thermal Energies -2007.374919 Eh
Sum of electronic and thermal Enthalpies -2007.373975 Eh
Sum of electronic and thermal Free Energies -2007.425535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8604 0.0039 -0.0769 0.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9457 -85.5385 -72.7440 0.0023 -1.2049 -0.0004

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