GENERAL INFO

Title: /vacuum/complexes tiofenowco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 9 H 4 O 5 S 1 W 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: -1186.92957802 Eh
Zero-point correction 0.108838 Eh
Thermal correction to Energy 0.125821 Eh
Thermal correction to Enthalpy 0.126765 Eh
Thermal correction to Gibbs Free Energy 0.061241 Eh
Sum of electronic and zero-point Energies -1186.820740 Eh
Sum of electronic and thermal Energies -1186.803757 Eh
Sum of electronic and thermal Enthalpies -1186.802813 Eh
Sum of electronic and thermal Free Energies -1186.868337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5729 -0.0009 -0.6418 5.6097

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4830 -116.9611 -124.1691 0.0035 -1.9212 0.0073

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