GENERAL INFO

Title: 000003372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 3 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: -1789.17991765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6931 -4.7023 -2.1877 5.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5577 -194.0930 -186.9770 1.6418 19.4295 -5.0775

JOB |

Energies

Energy Value Units
SCF Done: -1789.17992703 Eh
Zero-point correction 0.445575 Eh
Thermal correction to Energy 0.473162 Eh
Thermal correction to Enthalpy 0.474106 Eh
Thermal correction to Gibbs Free Energy 0.384344 Eh
Sum of electronic and zero-point Energies -1788.734352 Eh
Sum of electronic and thermal Energies -1788.706765 Eh
Sum of electronic and thermal Enthalpies -1788.705821 Eh
Sum of electronic and thermal Free Energies -1788.795583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5257 -4.8856 1.8899 5.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8286 -194.0903 -186.4533 -3.6052 19.3452 3.8748

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