GENERAL INFO

Title: 000019687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1828.42409141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2470 3.9833 1.3538 5.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6637 -194.6672 -180.6124 -7.3122 -12.9317 -12.4044

JOB |

Energies

Energy Value Units
SCF Done: -1828.42407790 Eh
Zero-point correction 0.473287 Eh
Thermal correction to Energy 0.502065 Eh
Thermal correction to Enthalpy 0.503009 Eh
Thermal correction to Gibbs Free Energy 0.412202 Eh
Sum of electronic and zero-point Energies -1827.950791 Eh
Sum of electronic and thermal Energies -1827.922013 Eh
Sum of electronic and thermal Enthalpies -1827.921069 Eh
Sum of electronic and thermal Free Energies -1828.011876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3283 -4.0176 1.0108 5.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3164 -196.3666 -178.7048 -8.2688 12.5205 10.9493

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