GENERAL INFO

Title: 000159622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1749.86202313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6733 -1.7675 -2.4560 6.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4790 -188.5363 -179.7492 -0.6454 -8.9972 -8.0415

JOB |

Energies

Energy Value Units
SCF Done: -1749.86203697 Eh
Zero-point correction 0.415714 Eh
Thermal correction to Energy 0.441829 Eh
Thermal correction to Enthalpy 0.442773 Eh
Thermal correction to Gibbs Free Energy 0.358134 Eh
Sum of electronic and zero-point Energies -1749.446323 Eh
Sum of electronic and thermal Energies -1749.420208 Eh
Sum of electronic and thermal Enthalpies -1749.419264 Eh
Sum of electronic and thermal Free Energies -1749.503903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7804 -1.4491 2.4144 6.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7831 -189.7936 -178.0214 1.1295 -8.5670 7.9234

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