GENERAL INFO

Title: 000110554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 15 N 1 O 3 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: -2598.78633663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0415 -0.1038 2.0297 5.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3089 -186.3905 -192.3512 -3.2668 -1.8792 -1.8994

JOB |

Energies

Energy Value Units
SCF Done: -2598.78638428 Eh
Zero-point correction 0.224725 Eh
Thermal correction to Energy 0.259383 Eh
Thermal correction to Enthalpy 0.260328 Eh
Thermal correction to Gibbs Free Energy 0.156013 Eh
Sum of electronic and zero-point Energies -2598.561660 Eh
Sum of electronic and thermal Energies -2598.527001 Eh
Sum of electronic and thermal Enthalpies -2598.526057 Eh
Sum of electronic and thermal Free Energies -2598.630371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0125 0.1192 2.0976 5.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3228 -185.9705 -192.4303 -4.1109 2.9366 1.2934

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