GENERAL INFO

Title: /vacuum/complexes scnznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 N 2 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -774.516186275 Eh
Zero-point correction 0.049142 Eh
Thermal correction to Energy 0.056724 Eh
Thermal correction to Enthalpy 0.057668 Eh
Thermal correction to Gibbs Free Energy 0.014102 Eh
Sum of electronic and zero-point Energies -774.467044 Eh
Sum of electronic and thermal Energies -774.459462 Eh
Sum of electronic and thermal Enthalpies -774.458518 Eh
Sum of electronic and thermal Free Energies -774.502085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0195 10.0106 0.0000 10.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5229 -27.4304 -39.9775 -15.6458 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License