GENERAL INFO

Title: 000198743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -2476.67265438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7843 0.1962 -0.6689 1.9156

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0786 -186.8752 -173.6524 -12.0024 -5.4291 0.7692

JOB |

Energies

Energy Value Units
SCF Done: -2476.67263115 Eh
Zero-point correction 0.186322 Eh
Thermal correction to Energy 0.211937 Eh
Thermal correction to Enthalpy 0.212881 Eh
Thermal correction to Gibbs Free Energy 0.126364 Eh
Sum of electronic and zero-point Energies -2476.486309 Eh
Sum of electronic and thermal Energies -2476.460694 Eh
Sum of electronic and thermal Enthalpies -2476.459750 Eh
Sum of electronic and thermal Free Energies -2476.546267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7926 -0.1452 0.6604 1.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0436 -186.0016 -173.6313 11.2705 6.0529 0.6461

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