GENERAL INFO

Title: 000180811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 F 4 N 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: -1619.70017120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4595 -3.7033 0.6345 5.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3519 -94.3033 -104.7880 1.2858 8.9342 -0.6305

JOB |

Energies

Energy Value Units
SCF Done: -1619.70017779 Eh
Zero-point correction 0.129216 Eh
Thermal correction to Energy 0.144382 Eh
Thermal correction to Enthalpy 0.145326 Eh
Thermal correction to Gibbs Free Energy 0.083556 Eh
Sum of electronic and zero-point Energies -1619.570962 Eh
Sum of electronic and thermal Energies -1619.555796 Eh
Sum of electronic and thermal Enthalpies -1619.554852 Eh
Sum of electronic and thermal Free Energies -1619.616622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1365 4.0915 0.3952 5.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2248 -92.7895 -105.4378 1.7144 -8.4657 -1.2684

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