GENERAL INFO

Title: 000274206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24Cl2FN3O2S
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: -2659.54824091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5259 -2.8454 1.0763 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1168 -194.7623 -227.8703 18.0859 -8.4979 11.4235

JOB |

Energies

Energy Value Units
SCF Done: -2659.54822218 Eh
Zero-point correction 0.429880 Eh
Thermal correction to Energy 0.462682 Eh
Thermal correction to Enthalpy 0.463626 Eh
Thermal correction to Gibbs Free Energy 0.357532 Eh
Sum of electronic and zero-point Energies -2659.118342 Eh
Sum of electronic and thermal Energies -2659.085540 Eh
Sum of electronic and thermal Enthalpies -2659.084596 Eh
Sum of electronic and thermal Free Energies -2659.190690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3155 -0.3521 2.7717 3.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0838 -209.8316 -222.5539 0.8654 -15.6544 -16.4208

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