GENERAL INFO

Title: 000128684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 F 1 N 3 O 1 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: -2009.81104979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5277 -3.8506 -0.3283 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2417 -201.3727 -165.8951 27.2756 -14.3806 6.8234

JOB |

Energies

Energy Value Units
SCF Done: -2009.81075656 Eh
Zero-point correction 0.402070 Eh
Thermal correction to Energy 0.428205 Eh
Thermal correction to Enthalpy 0.429149 Eh
Thermal correction to Gibbs Free Energy 0.341928 Eh
Sum of electronic and zero-point Energies -2009.408687 Eh
Sum of electronic and thermal Energies -2009.382551 Eh
Sum of electronic and thermal Enthalpies -2009.381607 Eh
Sum of electronic and thermal Free Energies -2009.468829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8991 -4.0533 -0.1888 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6136 -190.4308 -166.0896 28.9754 -16.1906 5.2154

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