GENERAL INFO

Title: /vacuum/complexes tiofenok
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 K 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -581.171623216 Eh
Zero-point correction 0.067150 Eh
Thermal correction to Energy 0.072792 Eh
Thermal correction to Enthalpy 0.073736 Eh
Thermal correction to Gibbs Free Energy 0.035444 Eh
Sum of electronic and zero-point Energies -581.104473 Eh
Sum of electronic and thermal Energies -581.098832 Eh
Sum of electronic and thermal Enthalpies -581.097887 Eh
Sum of electronic and thermal Free Energies -581.136179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6716 -0.0002 -1.0200 10.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
3.7822 -38.3589 -48.3739 0.0015 0.5122 0.0016

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