GENERAL INFO

Title: TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322411
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C15H18F5S
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: -1479.55049451 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5857 -1.1078 -0.4868 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8924 -138.8649 -125.9001 27.5636 9.6300 -5.4816

JOB |

Energies

Energy Value Units
SCF Done: -1479.55049451 Eh
Zero-point correction 0.304993 Eh
Thermal correction to Energy 0.324052 Eh
Thermal correction to Enthalpy 0.324996 Eh
Thermal correction to Gibbs Free Energy 0.251478 Eh
Sum of electronic and zero-point Energies -1479.245502 Eh
Sum of electronic and thermal Energies -1479.226442 Eh
Sum of electronic and thermal Enthalpies -1479.225498 Eh
Sum of electronic and thermal Free Energies -1479.299016 Eh

Spin

S^2

S**2 before annihilation = 0.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5857 -1.1078 -0.4868 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8925 -138.8649 -125.9001 27.5636 9.6300 -5.4816

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