GENERAL INFO

Title: /SO2Ph_CO2Bn_Comparison TS_1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315058
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

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: -1833.07382977 Eh

Spin

S^2

S**2 before annihilation = 0.7633

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0472 0.0567 -2.5356 7.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9211 -116.5968 -132.5493 -1.1878 8.7769 0.8927

JOB |

Energies

Energy Value Units
SCF Done: -1833.07382977 Eh
Zero-point correction 0.194910 Eh
Thermal correction to Energy 0.212990 Eh
Thermal correction to Enthalpy 0.213934 Eh
Thermal correction to Gibbs Free Energy 0.144969 Eh
Sum of electronic and zero-point Energies -1832.878919 Eh
Sum of electronic and thermal Energies -1832.860840 Eh
Sum of electronic and thermal Enthalpies -1832.859896 Eh
Sum of electronic and thermal Free Energies -1832.928860 Eh

Spin

S^2

S**2 before annihilation = 0.7633

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0472 0.0567 -2.5356 7.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9212 -116.5968 -132.5493 -1.1878 8.7769 0.8927

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