GENERAL INFO

Title: /Reaction_Profile IM1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479963
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12F5O2S
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: -1512.36402420 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0262 -2.5240 -1.8806 3.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0850 -122.1518 -106.6975 -6.8972 -8.8485 -6.2904

JOB |

Energies

Energy Value Units
SCF Done: -1512.36402420 Eh
Zero-point correction 0.231497 Eh
Thermal correction to Energy 0.249745 Eh
Thermal correction to Enthalpy 0.250689 Eh
Thermal correction to Gibbs Free Energy 0.183332 Eh
Sum of electronic and zero-point Energies -1512.132527 Eh
Sum of electronic and thermal Energies -1512.114279 Eh
Sum of electronic and thermal Enthalpies -1512.113335 Eh
Sum of electronic and thermal Free Energies -1512.180693 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0262 -2.5240 -1.8806 3.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0849 -122.1518 -106.6974 -6.8972 -8.8486 -6.2904

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