GENERAL INFO

Title: /Propagation TS1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315049
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

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: -1831.47738334 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1921 7.0052 0.0000 12.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8900 -124.8330 -117.6536 3.6124 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1831.47738334 Eh
Zero-point correction 0.195296 Eh
Thermal correction to Energy 0.212754 Eh
Thermal correction to Enthalpy 0.213698 Eh
Thermal correction to Gibbs Free Energy 0.149487 Eh
Sum of electronic and zero-point Energies -1831.282088 Eh
Sum of electronic and thermal Energies -1831.264629 Eh
Sum of electronic and thermal Enthalpies -1831.263685 Eh
Sum of electronic and thermal Free Energies -1831.327896 Eh

Spin

S^2

S**2 before annihilation = 0.7764

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1921 7.0052 0.0000 12.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8900 -124.8330 -117.6536 3.6124 0.0000 -0.0001

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