GENERAL INFO

Title: 000182831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 3 N 1 O 1 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: -1288.51797013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9673 -0.0527 -2.6401 7.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8564 -97.7794 -118.2684 1.8723 -0.5699 0.7083

JOB |

Energies

Energy Value Units
SCF Done: -1288.51793330 Eh
Zero-point correction 0.172864 Eh
Thermal correction to Energy 0.188829 Eh
Thermal correction to Enthalpy 0.189773 Eh
Thermal correction to Gibbs Free Energy 0.125397 Eh
Sum of electronic and zero-point Energies -1288.345070 Eh
Sum of electronic and thermal Energies -1288.329104 Eh
Sum of electronic and thermal Enthalpies -1288.328160 Eh
Sum of electronic and thermal Free Energies -1288.392536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9252 1.8368 2.0445 7.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9037 -99.2915 -116.1750 -1.2222 -0.8315 -6.2397

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