GENERAL INFO

Title: 000254094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2FN2S
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: -2103.22328420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5132 -2.7378 0.6192 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0208 -135.4626 -144.3369 23.9896 6.5127 1.7071

JOB |

Energies

Energy Value Units
SCF Done: -2103.22330878 Eh
Zero-point correction 0.200319 Eh
Thermal correction to Energy 0.218689 Eh
Thermal correction to Enthalpy 0.219633 Eh
Thermal correction to Gibbs Free Energy 0.150592 Eh
Sum of electronic and zero-point Energies -2103.022989 Eh
Sum of electronic and thermal Energies -2103.004620 Eh
Sum of electronic and thermal Enthalpies -2103.003675 Eh
Sum of electronic and thermal Free Energies -2103.072717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6178 2.5310 -0.7212 5.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0587 -133.7827 -143.8530 -23.8227 -5.9008 2.5202

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