GENERAL INFO

Title: 000188711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 Cl 1 F 1 N 4 O 2 S 1
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: -2249.63104718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6895 5.9924 -3.5199 6.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3343 -208.0264 -194.8492 -11.6119 -3.5433 3.2899

JOB |

Energies

Energy Value Units
SCF Done: -2249.63108296 Eh
Zero-point correction 0.348121 Eh
Thermal correction to Energy 0.375996 Eh
Thermal correction to Enthalpy 0.376940 Eh
Thermal correction to Gibbs Free Energy 0.285519 Eh
Sum of electronic and zero-point Energies -2249.282962 Eh
Sum of electronic and thermal Energies -2249.255087 Eh
Sum of electronic and thermal Enthalpies -2249.254143 Eh
Sum of electronic and thermal Free Energies -2249.345564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1329 6.2247 2.9562 6.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4111 -205.3125 -194.1926 11.1357 -4.1740 -2.4101

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