GENERAL INFO

Title: /S8F/S8F_opt f8_1ts1o_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3324
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: -3706.86500069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7024 -8.1851 -0.6176 11.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9148 -184.0173 -176.3054 18.6908 -0.1411 -2.9885

JOB |

Energies

Energy Value Units
SCF Done: -3706.86500069 Eh
Zero-point correction 0.135417 Eh
Thermal correction to Energy 0.157639 Eh
Thermal correction to Enthalpy 0.158583 Eh
Thermal correction to Gibbs Free Energy 0.074510 Eh
Sum of electronic and zero-point Energies -3706.729584 Eh
Sum of electronic and thermal Energies -3706.707362 Eh
Sum of electronic and thermal Enthalpies -3706.706418 Eh
Sum of electronic and thermal Free Energies -3706.790491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7024 -8.1851 -0.6176 11.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9148 -184.0173 -176.3054 18.6908 -0.1411 -2.9885

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