GENERAL INFO

Title: 000105240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 F 13 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2726.38163265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
28.4051 3.2599 4.8450 28.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8403 -217.6354 -196.5644 11.8780 10.6997 11.7765

JOB |

Energies

Energy Value Units
SCF Done: -2726.38152523 Eh
Zero-point correction 0.394064 Eh
Thermal correction to Energy 0.432914 Eh
Thermal correction to Enthalpy 0.433858 Eh
Thermal correction to Gibbs Free Energy 0.317951 Eh
Sum of electronic and zero-point Energies -2725.987462 Eh
Sum of electronic and thermal Energies -2725.948611 Eh
Sum of electronic and thermal Enthalpies -2725.947667 Eh
Sum of electronic and thermal Free Energies -2726.063575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.5893 -1.7306 1.5414 28.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8256 -210.6159 -204.4022 -3.6811 6.4987 -15.2744

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