GENERAL INFO

Title: /Propagation TS3_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315044
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: -2029.09563022 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2080 1.9952 -0.1274 2.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9642 -144.7158 -153.0056 -24.0073 -0.9147 -3.9486

JOB |

Energies

Energy Value Units
SCF Done: -2029.09563022 Eh
Zero-point correction 0.356859 Eh
Thermal correction to Energy 0.381963 Eh
Thermal correction to Enthalpy 0.382907 Eh
Thermal correction to Gibbs Free Energy 0.297822 Eh
Sum of electronic and zero-point Energies -2028.738771 Eh
Sum of electronic and thermal Energies -2028.713667 Eh
Sum of electronic and thermal Enthalpies -2028.712723 Eh
Sum of electronic and thermal Free Energies -2028.797809 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2080 1.9952 -0.1275 2.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9642 -144.7158 -153.0057 -24.0073 -0.9147 -3.9486

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