GENERAL INFO

Title: /vacuum/complexes ncszncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cl 3 N 1 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: -2099.05881900 Eh
Zero-point correction 0.012646 Eh
Thermal correction to Energy 0.023274 Eh
Thermal correction to Enthalpy 0.024218 Eh
Thermal correction to Gibbs Free Energy -0.027754 Eh
Sum of electronic and zero-point Energies -2099.046173 Eh
Sum of electronic and thermal Energies -2099.035545 Eh
Sum of electronic and thermal Enthalpies -2099.034601 Eh
Sum of electronic and thermal Free Energies -2099.086573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3092 -0.0046 -0.0024 0.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4990 -109.5765 -109.5422 -0.0027 -0.0043 0.0040

Report data Creative Commons License
This HTML file Creative Commons License