GENERAL INFO

Title: 000118692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -2687.13389281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.9098 0.2403 5.7268 28.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7671 -200.6623 -189.2933 -9.0395 24.1969 0.3098

JOB |

Energies

Energy Value Units
SCF Done: -2687.13388343 Eh
Zero-point correction 0.367811 Eh
Thermal correction to Energy 0.406022 Eh
Thermal correction to Enthalpy 0.406966 Eh
Thermal correction to Gibbs Free Energy 0.293856 Eh
Sum of electronic and zero-point Energies -2686.766072 Eh
Sum of electronic and thermal Energies -2686.727861 Eh
Sum of electronic and thermal Enthalpies -2686.726917 Eh
Sum of electronic and thermal Free Energies -2686.840028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.4676 4.1292 -3.8790 27.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9776 -193.6653 -191.5724 33.7518 -12.0149 -1.1141

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