GENERAL INFO

Title: /vacuum/complexes tiofenoznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 7 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: -819.830020683 Eh
Zero-point correction 0.103802 Eh
Thermal correction to Energy 0.112847 Eh
Thermal correction to Enthalpy 0.113792 Eh
Thermal correction to Gibbs Free Energy 0.066679 Eh
Sum of electronic and zero-point Energies -819.726219 Eh
Sum of electronic and thermal Energies -819.717173 Eh
Sum of electronic and thermal Enthalpies -819.716229 Eh
Sum of electronic and thermal Free Energies -819.763341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7744 0.3715 -0.0033 0.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4840 -48.8426 -44.7958 4.4528 -0.0347 0.0348

Report data Creative Commons License
This HTML file Creative Commons License