GENERAL INFO

Title: 000275728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClFNO2S
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: -1738.75059563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6630 -0.3648 -0.6154 8.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7460 -130.3011 -139.6715 -3.5169 -1.0465 -6.7051

JOB |

Energies

Energy Value Units
SCF Done: -1738.75061783 Eh
Zero-point correction 0.201199 Eh
Thermal correction to Energy 0.219406 Eh
Thermal correction to Enthalpy 0.220350 Eh
Thermal correction to Gibbs Free Energy 0.151839 Eh
Sum of electronic and zero-point Energies -1738.549419 Eh
Sum of electronic and thermal Energies -1738.531212 Eh
Sum of electronic and thermal Enthalpies -1738.530268 Eh
Sum of electronic and thermal Free Energies -1738.598779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6725 -0.1375 -0.5717 8.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8094 -126.8150 -143.1072 -1.2387 -2.1916 -0.2930

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