GENERAL INFO

Title: 000159193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -2761.21797464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2894 1.9410 3.9957 6.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3244 -199.1269 -203.4634 -9.7962 -18.4287 1.4243

JOB |

Energies

Energy Value Units
SCF Done: -2761.21786735 Eh
Zero-point correction 0.231431 Eh
Thermal correction to Energy 0.268155 Eh
Thermal correction to Enthalpy 0.269099 Eh
Thermal correction to Gibbs Free Energy 0.158739 Eh
Sum of electronic and zero-point Energies -2760.986436 Eh
Sum of electronic and thermal Energies -2760.949712 Eh
Sum of electronic and thermal Enthalpies -2760.948768 Eh
Sum of electronic and thermal Free Energies -2761.059128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2608 3.7797 -2.3844 6.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2835 -199.1596 -202.9867 18.2623 -11.0679 0.9614

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