GENERAL INFO

Title: TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322424
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12ClF14S2
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: -3118.81569029 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 -1.6084 0.7301 2.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8908 -197.5002 -177.1860 18.9567 -6.8157 3.8781

JOB |

Energies

Energy Value Units
SCF Done: -3118.81569029 Eh
Zero-point correction 0.253918 Eh
Thermal correction to Energy 0.281635 Eh
Thermal correction to Enthalpy 0.282579 Eh
Thermal correction to Gibbs Free Energy 0.186576 Eh
Sum of electronic and zero-point Energies -3118.561772 Eh
Sum of electronic and thermal Energies -3118.534056 Eh
Sum of electronic and thermal Enthalpies -3118.533112 Eh
Sum of electronic and thermal Free Energies -3118.629114 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5804 -1.6084 0.7301 2.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8908 -197.5002 -177.1860 18.9568 -6.8157 3.8781

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