GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322413
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C7H6ClF14S2
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: -2924.72934693 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 -0.2626 0.0445 0.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3714 -150.0562 -149.9904 -0.2590 0.1829 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -2924.72934693 Eh
Zero-point correction 0.155484 Eh
Thermal correction to Energy 0.179011 Eh
Thermal correction to Enthalpy 0.179955 Eh
Thermal correction to Gibbs Free Energy 0.094532 Eh
Sum of electronic and zero-point Energies -2924.573863 Eh
Sum of electronic and thermal Energies -2924.550336 Eh
Sum of electronic and thermal Enthalpies -2924.549391 Eh
Sum of electronic and thermal Free Energies -2924.634815 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3488 -0.2626 0.0445 0.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3715 -150.0561 -149.9903 -0.2590 0.1829 -0.0113

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