GENERAL INFO

Title: 000173853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107517
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: -1749.94175995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0902 -0.5637 -1.7796 5.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1887 -179.7854 -172.0384 -4.0860 19.0620 1.8773

JOB |

Energies

Energy Value Units
SCF Done: -1749.94169439 Eh
Zero-point correction 0.416320 Eh
Thermal correction to Energy 0.443457 Eh
Thermal correction to Enthalpy 0.444401 Eh
Thermal correction to Gibbs Free Energy 0.354466 Eh
Sum of electronic and zero-point Energies -1749.525375 Eh
Sum of electronic and thermal Energies -1749.498238 Eh
Sum of electronic and thermal Enthalpies -1749.497293 Eh
Sum of electronic and thermal Free Energies -1749.587228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0180 0.7874 1.8993 5.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4281 -180.6394 -170.9700 5.6405 -18.6212 2.5770

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