GENERAL INFO

Title: 000105456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 15 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: -2672.75526836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4422 -1.7742 3.3828 5.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8551 -190.4780 -196.1824 8.2922 -13.7999 5.9163

JOB |

Energies

Energy Value Units
SCF Done: -2672.75524293 Eh
Zero-point correction 0.206345 Eh
Thermal correction to Energy 0.241278 Eh
Thermal correction to Enthalpy 0.242222 Eh
Thermal correction to Gibbs Free Energy 0.135937 Eh
Sum of electronic and zero-point Energies -2672.548898 Eh
Sum of electronic and thermal Energies -2672.513965 Eh
Sum of electronic and thermal Enthalpies -2672.513021 Eh
Sum of electronic and thermal Free Energies -2672.619306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3102 0.9990 3.8401 5.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5490 -187.4290 -197.6370 5.7352 16.9208 -2.7346

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