GENERAL INFO

Title: 000180784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106612
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: -2929.67437153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3179 0.5185 -3.4559 4.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0630 -218.4498 -213.6585 -0.0365 -19.1020 2.7110

JOB |

Energies

Energy Value Units
SCF Done: -2929.67428997 Eh
Zero-point correction 0.260302 Eh
Thermal correction to Energy 0.296399 Eh
Thermal correction to Enthalpy 0.297344 Eh
Thermal correction to Gibbs Free Energy 0.190558 Eh
Sum of electronic and zero-point Energies -2929.413988 Eh
Sum of electronic and thermal Energies -2929.377891 Eh
Sum of electronic and thermal Enthalpies -2929.376946 Eh
Sum of electronic and thermal Free Energies -2929.483732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4847 2.1340 -2.5524 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2574 -219.4793 -214.1997 9.9724 -16.1393 -0.2428

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