GENERAL INFO

Title: /SF/SF_opt ts_f_1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3268
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] (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: -919.637651887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1253 0.6732 2.7748 11.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0654 -96.8432 -74.1941 1.0596 6.4322 8.4558

JOB |

Energies

Energy Value Units
SCF Done: -919.637651887 Eh
Zero-point correction 0.123014 Eh
Thermal correction to Energy 0.133828 Eh
Thermal correction to Enthalpy 0.134772 Eh
Thermal correction to Gibbs Free Energy 0.083820 Eh
Sum of electronic and zero-point Energies -919.514638 Eh
Sum of electronic and thermal Energies -919.503824 Eh
Sum of electronic and thermal Enthalpies -919.502880 Eh
Sum of electronic and thermal Free Energies -919.553832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1253 0.6732 2.7748 11.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0654 -96.8432 -74.1941 1.0596 6.4322 8.4558

Report data Creative Commons License
This HTML file Creative Commons License