GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305491
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C8H8F5O2S2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -1754.18216446 Eh

Spin

S^2

S**2 before annihilation = 0.7850

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3225 7.9076 1.3899 8.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8381 -93.3040 -109.8749 32.4987 5.9063 -6.9839

JOB |

Energies

Energy Value Units
SCF Done: -1754.18216446 Eh
Zero-point correction 0.161033 Eh
Thermal correction to Energy 0.177240 Eh
Thermal correction to Enthalpy 0.178184 Eh
Thermal correction to Gibbs Free Energy 0.113990 Eh
Sum of electronic and zero-point Energies -1754.021131 Eh
Sum of electronic and thermal Energies -1754.004925 Eh
Sum of electronic and thermal Enthalpies -1754.003981 Eh
Sum of electronic and thermal Free Energies -1754.068174 Eh

Spin

S^2

S**2 before annihilation = 0.7850

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3225 7.9076 1.3899 8.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8381 -93.3040 -109.8749 32.4987 5.9063 -6.9839

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