GENERAL INFO

Title: 000083421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 F 17 N 2 O 2 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: -2855.72830652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0573 4.4083 -1.6604 5.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4569 -217.8187 -210.2476 16.5325 -7.8264 -4.9170

JOB |

Energies

Energy Value Units
SCF Done: -2855.72825358 Eh
Zero-point correction 0.275724 Eh
Thermal correction to Energy 0.314663 Eh
Thermal correction to Enthalpy 0.315607 Eh
Thermal correction to Gibbs Free Energy 0.199524 Eh
Sum of electronic and zero-point Energies -2855.452530 Eh
Sum of electronic and thermal Energies -2855.413591 Eh
Sum of electronic and thermal Enthalpies -2855.412647 Eh
Sum of electronic and thermal Free Energies -2855.528730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0007 -4.7239 -0.4620 5.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0794 -213.9054 -213.1902 18.4241 3.0550 6.0798

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