GENERAL INFO

Title: 000180785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 F 17 N 2 O 3 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: -2929.72076352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9143 5.4508 -2.7041 7.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6483 -226.0538 -219.8457 -23.2429 17.0577 -0.7913

JOB |

Energies

Energy Value Units
SCF Done: -2929.72065481 Eh
Zero-point correction 0.258326 Eh
Thermal correction to Energy 0.296915 Eh
Thermal correction to Enthalpy 0.297859 Eh
Thermal correction to Gibbs Free Energy 0.185013 Eh
Sum of electronic and zero-point Energies -2929.462329 Eh
Sum of electronic and thermal Energies -2929.423740 Eh
Sum of electronic and thermal Enthalpies -2929.422796 Eh
Sum of electronic and thermal Free Energies -2929.535642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1192 5.6308 1.9146 7.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9196 -226.1586 -220.1555 24.8189 13.9541 1.4850

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