GENERAL INFO

Title: /S9/S9_opt s9_ts3ob
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3283
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS
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: 0 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: -819.780366064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6340 -1.1092 -0.1712 4.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5743 -62.5444 -72.8489 -0.7251 -0.0323 -1.3700

JOB |

Energies

Energy Value Units
SCF Done: -819.780366064 Eh
Zero-point correction 0.123322 Eh
Thermal correction to Energy 0.132189 Eh
Thermal correction to Enthalpy 0.133133 Eh
Thermal correction to Gibbs Free Energy 0.087839 Eh
Sum of electronic and zero-point Energies -819.657044 Eh
Sum of electronic and thermal Energies -819.648177 Eh
Sum of electronic and thermal Enthalpies -819.647233 Eh
Sum of electronic and thermal Free Energies -819.692527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6340 -1.1092 -0.1712 4.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5743 -62.5444 -72.8489 -0.7251 -0.0323 -1.3700

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