GENERAL INFO

Title: /Reaction_Profile IM2_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479964
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14F5O2S
Calculation type: Geometry optimization Minimum
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: -1704.10413612 Eh

Spin

S^2

S**2 before annihilation = 0.7924

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2898 -0.7466 -1.8838 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0085 -133.6928 -146.2581 5.5786 -4.7378 0.4377

JOB |

Energies

Energy Value Units
SCF Done: -1704.10413612 Eh
Zero-point correction 0.283941 Eh
Thermal correction to Energy 0.305190 Eh
Thermal correction to Enthalpy 0.306134 Eh
Thermal correction to Gibbs Free Energy 0.229596 Eh
Sum of electronic and zero-point Energies -1703.820195 Eh
Sum of electronic and thermal Energies -1703.798946 Eh
Sum of electronic and thermal Enthalpies -1703.798002 Eh
Sum of electronic and thermal Free Energies -1703.874540 Eh

Spin

S^2

S**2 before annihilation = 0.7924

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2898 -0.7465 -1.8838 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0085 -133.6928 -146.2580 5.5786 -4.7378 0.4377

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