GENERAL INFO

Title: 000179311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 1 F 9 N 2 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: -2553.95223881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5149 0.0353 -0.4714 1.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6909 -189.6219 -192.3180 -3.2040 -13.2881 -4.2074

JOB |

Energies

Energy Value Units
SCF Done: -2553.95217451 Eh
Zero-point correction 0.218872 Eh
Thermal correction to Energy 0.246562 Eh
Thermal correction to Enthalpy 0.247506 Eh
Thermal correction to Gibbs Free Energy 0.156386 Eh
Sum of electronic and zero-point Energies -2553.733303 Eh
Sum of electronic and thermal Energies -2553.705612 Eh
Sum of electronic and thermal Enthalpies -2553.704668 Eh
Sum of electronic and thermal Free Energies -2553.795789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4913 0.3916 0.3771 1.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3622 -194.0766 -186.4074 10.8888 6.4846 -0.5414

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