GENERAL INFO

Title: /SF/SF_opt ts_f_1ts1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3269
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS
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

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: -919.643513708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7382 -1.2384 3.0559 13.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3051 -97.9524 -74.5644 -5.5892 -9.4555 -4.7004

JOB |

Energies

Energy Value Units
SCF Done: -919.643513708 Eh
Zero-point correction 0.123625 Eh
Thermal correction to Energy 0.134256 Eh
Thermal correction to Enthalpy 0.135200 Eh
Thermal correction to Gibbs Free Energy 0.084966 Eh
Sum of electronic and zero-point Energies -919.519888 Eh
Sum of electronic and thermal Energies -919.509258 Eh
Sum of electronic and thermal Enthalpies -919.508313 Eh
Sum of electronic and thermal Free Energies -919.558548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7382 -1.2384 3.0559 13.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3051 -97.9524 -74.5644 -5.5892 -9.4555 -4.7004

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