GENERAL INFO

Title: /SF/SF_opt f_1int1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3267
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS
Calculation type: Geometry optimization Minimum
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: -919.683644890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4238 3.5365 0.9346 10.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3670 -94.1191 -80.1489 8.8889 2.1159 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -919.683644890 Eh
Zero-point correction 0.124824 Eh
Thermal correction to Energy 0.135834 Eh
Thermal correction to Enthalpy 0.136778 Eh
Thermal correction to Gibbs Free Energy 0.086534 Eh
Sum of electronic and zero-point Energies -919.558821 Eh
Sum of electronic and thermal Energies -919.547811 Eh
Sum of electronic and thermal Enthalpies -919.546867 Eh
Sum of electronic and thermal Free Energies -919.597111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4238 3.5365 0.9346 10.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3670 -94.1190 -80.1489 8.8889 2.1159 0.0051

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