GENERAL INFO

Title: /Propagation TS3_cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315045
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C15H22F5O2S2
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: -2029.09633421 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5833 -0.7454 0.5013 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4033 -148.2536 -153.0478 25.2518 0.0506 -3.6578

JOB |

Energies

Energy Value Units
SCF Done: -2029.09633421 Eh
Zero-point correction 0.357265 Eh
Thermal correction to Energy 0.382201 Eh
Thermal correction to Enthalpy 0.383145 Eh
Thermal correction to Gibbs Free Energy 0.299859 Eh
Sum of electronic and zero-point Energies -2028.739070 Eh
Sum of electronic and thermal Energies -2028.714134 Eh
Sum of electronic and thermal Enthalpies -2028.713189 Eh
Sum of electronic and thermal Free Energies -2028.796476 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5833 -0.7454 0.5013 1.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4033 -148.2536 -153.0478 25.2518 0.0506 -3.6578

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