GENERAL INFO

Title: /Comparison TS_4_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313003
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C12H12F5O2S
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: -1512.32410969 Eh

Spin

S^2

S**2 before annihilation = 0.7736

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4590 5.1248 3.6170 6.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9409 -110.2528 -123.6472 8.5825 4.2793 5.8009

JOB |

Energies

Energy Value Units
SCF Done: -1512.32410969 Eh
Zero-point correction 0.227227 Eh
Thermal correction to Energy 0.246019 Eh
Thermal correction to Enthalpy 0.246963 Eh
Thermal correction to Gibbs Free Energy 0.177271 Eh
Sum of electronic and zero-point Energies -1512.096883 Eh
Sum of electronic and thermal Energies -1512.078091 Eh
Sum of electronic and thermal Enthalpies -1512.077147 Eh
Sum of electronic and thermal Free Energies -1512.146839 Eh

Spin

S^2

S**2 before annihilation = 0.7736

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4590 5.1248 3.6170 6.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9409 -110.2528 -123.6472 8.5825 4.2793 5.8009

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