GENERAL INFO

Title: 000106086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 F 11 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: -2392.68065154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 3.0810 -1.4001 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8869 -177.5659 -195.5772 -7.5722 8.8840 0.9920

JOB |

Energies

Energy Value Units
SCF Done: -2392.68064943 Eh
Zero-point correction 0.300862 Eh
Thermal correction to Energy 0.336390 Eh
Thermal correction to Enthalpy 0.337334 Eh
Thermal correction to Gibbs Free Energy 0.226542 Eh
Sum of electronic and zero-point Energies -2392.379787 Eh
Sum of electronic and thermal Energies -2392.344259 Eh
Sum of electronic and thermal Enthalpies -2392.343315 Eh
Sum of electronic and thermal Free Energies -2392.454107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8111 2.2253 -2.5689 3.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0350 -180.3428 -193.7113 -2.9545 10.8234 -5.7909

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