GENERAL INFO

Title: 000188712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117587
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: -2249.63388873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2300 4.7821 -3.2440 6.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7735 -209.2883 -198.5416 4.0274 0.3654 4.5076

JOB |

Energies

Energy Value Units
SCF Done: -2249.63392157 Eh
Zero-point correction 0.348362 Eh
Thermal correction to Energy 0.376205 Eh
Thermal correction to Enthalpy 0.377149 Eh
Thermal correction to Gibbs Free Energy 0.285724 Eh
Sum of electronic and zero-point Energies -2249.285560 Eh
Sum of electronic and thermal Energies -2249.257717 Eh
Sum of electronic and thermal Enthalpies -2249.256773 Eh
Sum of electronic and thermal Free Energies -2249.348198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0657 4.7257 3.4776 6.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7708 -208.1316 -199.1225 -4.6282 -0.5110 -4.8968

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