GENERAL INFO

Title: 000097631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 1 O 4 S 2
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: -1886.65822997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7379 -0.6560 -0.2474 8.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8223 -114.2384 -109.8034 0.9554 -0.4637 -0.6372

JOB |

Energies

Energy Value Units
SCF Done: -1886.65827592 Eh
Zero-point correction 0.094974 Eh
Thermal correction to Energy 0.109882 Eh
Thermal correction to Enthalpy 0.110827 Eh
Thermal correction to Gibbs Free Energy 0.051866 Eh
Sum of electronic and zero-point Energies -1886.563302 Eh
Sum of electronic and thermal Energies -1886.548393 Eh
Sum of electronic and thermal Enthalpies -1886.547449 Eh
Sum of electronic and thermal Free Energies -1886.606410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0364 8.4205 -1.3376 8.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1422 -91.2699 -109.8870 7.3121 -0.7766 -0.8438

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