GENERAL INFO

Title: /Propagation TS2_anti
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315047
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10ClF10O2S3
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

Full point group
Full point group C1 NOp 1

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: -3188.18277731 Eh

Spin

S^2

S**2 before annihilation = 0.7769

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4108 0.7100 0.0136 6.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6222 -189.2911 -168.0560 -23.1292 0.0146 -0.0555

JOB |

Energies

Energy Value Units
SCF Done: -3188.18277731 Eh
Zero-point correction 0.218917 Eh
Thermal correction to Energy 0.243864 Eh
Thermal correction to Enthalpy 0.244809 Eh
Thermal correction to Gibbs Free Energy 0.158671 Eh
Sum of electronic and zero-point Energies -3187.963860 Eh
Sum of electronic and thermal Energies -3187.938913 Eh
Sum of electronic and thermal Enthalpies -3187.937969 Eh
Sum of electronic and thermal Free Energies -3188.024107 Eh

Spin

S^2

S**2 before annihilation = 0.7769

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4109 0.7100 0.0136 6.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6222 -189.2911 -168.0560 -23.1292 0.0146 -0.0555

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