GENERAL INFO

Title: /Comparison TS_1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313005
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: -1833.06182902 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0497 6.9186 0.0000 12.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3026 -124.6798 -116.7592 3.6493 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1833.06182902 Eh
Zero-point correction 0.194798 Eh
Thermal correction to Energy 0.212437 Eh
Thermal correction to Enthalpy 0.213381 Eh
Thermal correction to Gibbs Free Energy 0.148412 Eh
Sum of electronic and zero-point Energies -1832.867031 Eh
Sum of electronic and thermal Energies -1832.849392 Eh
Sum of electronic and thermal Enthalpies -1832.848448 Eh
Sum of electronic and thermal Free Energies -1832.913417 Eh

Spin

S^2

S**2 before annihilation = 0.7802

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0497 6.9186 0.0000 12.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3026 -124.6798 -116.7592 3.6493 0.0000 -0.0000

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