GENERAL INFO

Title: /Mechanism IM2C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446076
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: -1536.80341425 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4552 -1.0772 -0.2657 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5536 -111.0834 -117.4026 -1.1767 -8.2745 11.5668

JOB |

Energies

Energy Value Units
SCF Done: -1536.80341425 Eh
Zero-point correction 0.188091 Eh
Thermal correction to Energy 0.204794 Eh
Thermal correction to Enthalpy 0.205738 Eh
Thermal correction to Gibbs Free Energy 0.142450 Eh
Sum of electronic and zero-point Energies -1536.615324 Eh
Sum of electronic and thermal Energies -1536.598621 Eh
Sum of electronic and thermal Enthalpies -1536.597676 Eh
Sum of electronic and thermal Free Energies -1536.660964 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4552 -1.0772 -0.2657 2.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5536 -111.0834 -117.4027 -1.1767 -8.2745 11.5668

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