GENERAL INFO

Title: /vacuum/complexes scnznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.124483262 Eh
Zero-point correction 0.045559 Eh
Thermal correction to Energy 0.053013 Eh
Thermal correction to Enthalpy 0.053957 Eh
Thermal correction to Gibbs Free Energy 0.010238 Eh
Sum of electronic and zero-point Energies -758.078924 Eh
Sum of electronic and thermal Energies -758.071470 Eh
Sum of electronic and thermal Enthalpies -758.070526 Eh
Sum of electronic and thermal Free Energies -758.114245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5912 -2.2007 -0.0019 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3200 -49.1833 -44.7711 -5.2326 0.0011 -0.0052

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