GENERAL INFO

Title: /S8F/S8F_opt f8_1ts3oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3339
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: -3706.91596015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5435 9.2446 -4.4638 10.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9182 -175.5749 -197.1920 8.9157 15.0234 -3.7824

JOB |

Energies

Energy Value Units
SCF Done: -3706.91596015 Eh
Zero-point correction 0.136526 Eh
Thermal correction to Energy 0.158805 Eh
Thermal correction to Enthalpy 0.159749 Eh
Thermal correction to Gibbs Free Energy 0.078530 Eh
Sum of electronic and zero-point Energies -3706.779435 Eh
Sum of electronic and thermal Energies -3706.757156 Eh
Sum of electronic and thermal Enthalpies -3706.756211 Eh
Sum of electronic and thermal Free Energies -3706.837430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5435 9.2446 -4.4638 10.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9182 -175.5749 -197.1920 8.9157 15.0234 -3.7824

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