GENERAL INFO

Title: /S7F/S7F_opt ts_f7_1ts1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3348
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS7
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

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: -3308.69825116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1290 -5.9093 -6.1779 11.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2870 -164.4094 -178.1792 -8.0128 3.6359 -1.5500

JOB |

Energies

Energy Value Units
SCF Done: -3308.69825116 Eh
Zero-point correction 0.134409 Eh
Thermal correction to Energy 0.154600 Eh
Thermal correction to Enthalpy 0.155544 Eh
Thermal correction to Gibbs Free Energy 0.080568 Eh
Sum of electronic and zero-point Energies -3308.563842 Eh
Sum of electronic and thermal Energies -3308.543651 Eh
Sum of electronic and thermal Enthalpies -3308.542707 Eh
Sum of electronic and thermal Free Energies -3308.617684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1290 -5.9093 -6.1779 11.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2870 -164.4093 -178.1792 -8.0128 3.6359 -1.5500

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