GENERAL INFO

Title: /Mechanism IM2N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446077
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H9F7NS
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: -1536.81108778 Eh

Spin

S^2

S**2 before annihilation = 0.7961

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 -1.8374 2.4813 3.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4317 -112.6996 -138.8411 1.9093 1.9363 13.3343

JOB |

Energies

Energy Value Units
SCF Done: -1536.81108778 Eh
Zero-point correction 0.188824 Eh
Thermal correction to Energy 0.205483 Eh
Thermal correction to Enthalpy 0.206428 Eh
Thermal correction to Gibbs Free Energy 0.142385 Eh
Sum of electronic and zero-point Energies -1536.622263 Eh
Sum of electronic and thermal Energies -1536.605604 Eh
Sum of electronic and thermal Enthalpies -1536.604660 Eh
Sum of electronic and thermal Free Energies -1536.668703 Eh

Spin

S^2

S**2 before annihilation = 0.7961

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 -1.8374 2.4813 3.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4317 -112.6996 -138.8411 1.9093 1.9363 13.3343

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