GENERAL INFO

Title: 000278972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20Cl4FN3O2S
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: -3539.04689515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6274 3.2437 -1.1681 5.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6807 -213.6753 -251.0070 33.5076 -0.8552 0.6849

JOB |

Energies

Energy Value Units
SCF Done: -3539.04692012 Eh
Zero-point correction 0.383586 Eh
Thermal correction to Energy 0.416820 Eh
Thermal correction to Enthalpy 0.417764 Eh
Thermal correction to Gibbs Free Energy 0.311659 Eh
Sum of electronic and zero-point Energies -3538.663334 Eh
Sum of electronic and thermal Energies -3538.630100 Eh
Sum of electronic and thermal Enthalpies -3538.629156 Eh
Sum of electronic and thermal Free Energies -3538.735262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1919 2.7397 -2.7119 5.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4521 -217.6993 -249.9692 31.9093 -7.3549 -7.5711

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