GENERAL INFO

Title: /Mechanism TS3C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446087
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H9F7NS
Calculation type: Geometry optimization TS
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1536.76842858 Eh

Spin

S^2

S**2 before annihilation = 0.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2364 0.3514 -2.4359 3.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3658 -106.3557 -98.9224 -1.0667 -6.7606 1.4020

JOB |

Energies

Energy Value Units
SCF Done: -1536.76842858 Eh
Zero-point correction 0.184980 Eh
Thermal correction to Energy 0.202488 Eh
Thermal correction to Enthalpy 0.203432 Eh
Thermal correction to Gibbs Free Energy 0.137653 Eh
Sum of electronic and zero-point Energies -1536.583448 Eh
Sum of electronic and thermal Energies -1536.565941 Eh
Sum of electronic and thermal Enthalpies -1536.564997 Eh
Sum of electronic and thermal Free Energies -1536.630775 Eh

Spin

S^2

S**2 before annihilation = 0.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2364 0.3514 -2.4359 3.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3658 -106.3557 -98.9224 -1.0667 -6.7606 1.4020

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