GENERAL INFO

Title: 000189410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClF3NS
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: -1942.76484886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4874 -6.5668 -1.2059 7.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6421 -155.9354 -164.7957 5.1054 -7.2897 -0.9563

JOB |

Energies

Energy Value Units
SCF Done: -1942.76484643 Eh
Zero-point correction 0.267163 Eh
Thermal correction to Energy 0.289762 Eh
Thermal correction to Enthalpy 0.290707 Eh
Thermal correction to Gibbs Free Energy 0.211029 Eh
Sum of electronic and zero-point Energies -1942.497683 Eh
Sum of electronic and thermal Energies -1942.475084 Eh
Sum of electronic and thermal Enthalpies -1942.474140 Eh
Sum of electronic and thermal Free Energies -1942.553818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3954 6.6798 -0.6369 7.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5095 -155.9622 -164.0793 3.0750 8.4746 2.0639

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