GENERAL INFO

Title: 000206317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13FN2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1223.79309836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9722 3.4939 -0.0262 5.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2720 -131.7929 -118.0032 -6.8270 -0.0308 0.0678

JOB |

Energies

Energy Value Units
SCF Done: -1223.79309247 Eh
Zero-point correction 0.247921 Eh
Thermal correction to Energy 0.265463 Eh
Thermal correction to Enthalpy 0.266407 Eh
Thermal correction to Gibbs Free Energy 0.200533 Eh
Sum of electronic and zero-point Energies -1223.545172 Eh
Sum of electronic and thermal Energies -1223.527630 Eh
Sum of electronic and thermal Enthalpies -1223.526686 Eh
Sum of electronic and thermal Free Energies -1223.592559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9941 3.4690 0.0019 5.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6685 -130.8187 -118.0032 6.6096 0.0064 -0.0221

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