GENERAL INFO

Title: 000106569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -2750.03376732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1153 -2.7526 -0.7850 5.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8878 -195.9502 -205.7327 -3.1664 -4.3880 4.8227

JOB |

Energies

Energy Value Units
SCF Done: -2750.03373061 Eh
Zero-point correction 0.239476 Eh
Thermal correction to Energy 0.276384 Eh
Thermal correction to Enthalpy 0.277328 Eh
Thermal correction to Gibbs Free Energy 0.166778 Eh
Sum of electronic and zero-point Energies -2749.794255 Eh
Sum of electronic and thermal Energies -2749.757347 Eh
Sum of electronic and thermal Enthalpies -2749.756403 Eh
Sum of electronic and thermal Free Energies -2749.866953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1693 -2.6228 0.9281 5.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6458 -194.9014 -207.0891 -5.1839 -1.8853 -2.8823

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