GENERAL INFO

Title: /S8F/S8F_opt f8_1ts4oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3338
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS8
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -3706.93419450 Eh
Zero-point correction 0.137951 Eh
Thermal correction to Energy 0.159052 Eh
Thermal correction to Enthalpy 0.159996 Eh
Thermal correction to Gibbs Free Energy 0.082566 Eh
Sum of electronic and zero-point Energies -3706.796243 Eh
Sum of electronic and thermal Energies -3706.775143 Eh
Sum of electronic and thermal Enthalpies -3706.774199 Eh
Sum of electronic and thermal Free Energies -3706.851628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4424 1.5792 -6.2248 7.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8043 -178.1802 -191.5247 3.7422 -13.9971 11.5086

JOB |

Energies

Energy Value Units
SCF Done: -3706.93419450 Eh
Zero-point correction 0.137951 Eh
Thermal correction to Energy 0.159052 Eh
Thermal correction to Enthalpy 0.159996 Eh
Thermal correction to Gibbs Free Energy 0.082566 Eh
Sum of electronic and zero-point Energies -3706.796243 Eh
Sum of electronic and thermal Energies -3706.775143 Eh
Sum of electronic and thermal Enthalpies -3706.774199 Eh
Sum of electronic and thermal Free Energies -3706.851628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4424 1.5792 -6.2248 7.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8043 -178.1802 -191.5247 3.7422 -13.9971 11.5086

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