GENERAL INFO

Title: 000102237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 17 N 1 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: -2914.85821616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3482 0.7583 -1.1200 5.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6439 -220.1451 -215.2773 3.2668 4.6176 0.2746

JOB |

Energies

Energy Value Units
SCF Done: -2914.85824230 Eh
Zero-point correction 0.291546 Eh
Thermal correction to Energy 0.332062 Eh
Thermal correction to Enthalpy 0.333006 Eh
Thermal correction to Gibbs Free Energy 0.213364 Eh
Sum of electronic and zero-point Energies -2914.566696 Eh
Sum of electronic and thermal Energies -2914.526181 Eh
Sum of electronic and thermal Enthalpies -2914.525237 Eh
Sum of electronic and thermal Free Energies -2914.644878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4040 0.1761 1.1029 5.5182

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5428 -220.3166 -215.2043 1.5612 4.1299 0.5972

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