GENERAL INFO

Title: /Mechanism TS3N
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446088
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C10H9F7NS
Calculation type: Geometry optimization TS
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: -1536.77023552 Eh

Spin

S^2

S**2 before annihilation = 0.7894

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8590 -4.5151 5.0852 7.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5443 -120.9846 -172.6046 -3.1221 -8.8513 36.5131

JOB |

Energies

Energy Value Units
SCF Done: -1536.77023552 Eh
Zero-point correction 0.185433 Eh
Thermal correction to Energy 0.202868 Eh
Thermal correction to Enthalpy 0.203812 Eh
Thermal correction to Gibbs Free Energy 0.137452 Eh
Sum of electronic and zero-point Energies -1536.584802 Eh
Sum of electronic and thermal Energies -1536.567368 Eh
Sum of electronic and thermal Enthalpies -1536.566423 Eh
Sum of electronic and thermal Free Energies -1536.632784 Eh

Spin

S^2

S**2 before annihilation = 0.7894

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8590 -4.5151 5.0852 7.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5443 -120.9845 -172.6046 -3.1221 -8.8513 36.5130

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