GENERAL INFO

Title: 000162085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 13 N 1 O 4 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: -2591.01384536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6327 -0.3554 -3.6244 4.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8481 -202.1397 -193.9769 -0.4515 -8.9292 4.6176

JOB |

Energies

Energy Value Units
SCF Done: -2591.01384775 Eh
Zero-point correction 0.285731 Eh
Thermal correction to Energy 0.321979 Eh
Thermal correction to Enthalpy 0.322923 Eh
Thermal correction to Gibbs Free Energy 0.211164 Eh
Sum of electronic and zero-point Energies -2590.728117 Eh
Sum of electronic and thermal Energies -2590.691869 Eh
Sum of electronic and thermal Enthalpies -2590.690925 Eh
Sum of electronic and thermal Free Energies -2590.802684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7063 -0.0121 -3.5872 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6004 -202.7124 -193.7704 0.6469 9.7172 -3.3579

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