GENERAL INFO

Title: /Propagation TS1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315048
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10F5O2S2
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: -1831.48660760 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3202 0.0707 -2.5451 6.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5934 -117.6904 -132.6346 -1.0218 7.5961 0.8548

JOB |

Energies

Energy Value Units
SCF Done: -1831.48660760 Eh
Zero-point correction 0.195588 Eh
Thermal correction to Energy 0.213447 Eh
Thermal correction to Enthalpy 0.214391 Eh
Thermal correction to Gibbs Free Energy 0.146354 Eh
Sum of electronic and zero-point Energies -1831.291020 Eh
Sum of electronic and thermal Energies -1831.273161 Eh
Sum of electronic and thermal Enthalpies -1831.272217 Eh
Sum of electronic and thermal Free Energies -1831.340254 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3202 0.0707 -2.5451 6.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5934 -117.6904 -132.6346 -1.0218 7.5961 0.8548

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