GENERAL INFO

Title: 000067922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 F 17 N 1 O 2 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: -2720.73763806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1077 4.4917 -2.8648 5.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4002 -199.9927 -193.4100 21.6169 -14.8627 -1.0631

JOB |

Energies

Energy Value Units
SCF Done: -2720.73761721 Eh
Zero-point correction 0.180605 Eh
Thermal correction to Energy 0.215335 Eh
Thermal correction to Enthalpy 0.216279 Eh
Thermal correction to Gibbs Free Energy 0.110980 Eh
Sum of electronic and zero-point Energies -2720.557012 Eh
Sum of electronic and thermal Energies -2720.522282 Eh
Sum of electronic and thermal Enthalpies -2720.521338 Eh
Sum of electronic and thermal Free Energies -2720.626638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7194 5.3625 -1.0553 5.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5376 -190.4383 -198.0110 -27.2386 4.0928 3.7588

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