GENERAL INFO

Title: /vacuum/ligands tiofenob3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 S 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: -553.008987243 Eh
Zero-point correction 0.066686 Eh
Thermal correction to Energy 0.070770 Eh
Thermal correction to Enthalpy 0.071714 Eh
Thermal correction to Gibbs Free Energy 0.039439 Eh
Sum of electronic and zero-point Energies -552.942302 Eh
Sum of electronic and thermal Energies -552.938217 Eh
Sum of electronic and thermal Enthalpies -552.937273 Eh
Sum of electronic and thermal Free Energies -552.969549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5477 -0.0001 0.0020 0.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0847 -31.8990 -40.9279 -0.0007 0.0017 -0.0049

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