GENERAL INFO

Title: /S8F/S8F_opt f8_1ts5o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3328
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS8
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3706.94303476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1776 5.8079 -0.9918 7.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4678 -196.2853 -183.3191 -3.8579 -5.1622 -4.1608

JOB |

Energies

Energy Value Units
SCF Done: -3706.94303476 Eh
Zero-point correction 0.137889 Eh
Thermal correction to Energy 0.159046 Eh
Thermal correction to Enthalpy 0.159990 Eh
Thermal correction to Gibbs Free Energy 0.083040 Eh
Sum of electronic and zero-point Energies -3706.805145 Eh
Sum of electronic and thermal Energies -3706.783989 Eh
Sum of electronic and thermal Enthalpies -3706.783045 Eh
Sum of electronic and thermal Free Energies -3706.859995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1776 5.8079 -0.9918 7.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4678 -196.2853 -183.3191 -3.8579 -5.1622 -4.1608

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