GENERAL INFO

Title: /vacuum/complexes scnzncl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15866
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: -2099.04696847 Eh
Zero-point correction 0.012161 Eh
Thermal correction to Energy 0.022999 Eh
Thermal correction to Enthalpy 0.023943 Eh
Thermal correction to Gibbs Free Energy -0.028594 Eh
Sum of electronic and zero-point Energies -2099.034808 Eh
Sum of electronic and thermal Energies -2099.023970 Eh
Sum of electronic and thermal Enthalpies -2099.023025 Eh
Sum of electronic and thermal Free Energies -2099.075563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1464 1.4196 -0.0067 2.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0480 -109.4884 -108.2405 6.2168 -0.0125 0.0001

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