GENERAL INFO

Title: /Mechanism IM1N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446075
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9F5NS
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: -1299.26705680 Eh

Spin

S^2

S**2 before annihilation = 0.7961

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7495 -2.4299 3.0466 4.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7583 -100.0122 -129.9682 3.9604 -2.3740 20.1024

JOB |

Energies

Energy Value Units
SCF Done: -1299.26705680 Eh
Zero-point correction 0.177198 Eh
Thermal correction to Energy 0.190724 Eh
Thermal correction to Enthalpy 0.191668 Eh
Thermal correction to Gibbs Free Energy 0.135197 Eh
Sum of electronic and zero-point Energies -1299.089859 Eh
Sum of electronic and thermal Energies -1299.076333 Eh
Sum of electronic and thermal Enthalpies -1299.075389 Eh
Sum of electronic and thermal Free Energies -1299.131860 Eh

Spin

S^2

S**2 before annihilation = 0.7961

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7495 -2.4299 3.0466 4.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7583 -100.0122 -129.9682 3.9604 -2.3740 20.1024

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