GENERAL INFO

Title: 000067991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 1 O 3 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: -1451.76823020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4942 5.0854 0.4320 5.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2686 -85.8036 -92.5316 -2.7395 0.5714 -0.0953

JOB |

Energies

Energy Value Units
SCF Done: -1451.76822817 Eh
Zero-point correction 0.097205 Eh
Thermal correction to Energy 0.109900 Eh
Thermal correction to Enthalpy 0.110844 Eh
Thermal correction to Gibbs Free Energy 0.055563 Eh
Sum of electronic and zero-point Energies -1451.671024 Eh
Sum of electronic and thermal Energies -1451.658328 Eh
Sum of electronic and thermal Enthalpies -1451.657384 Eh
Sum of electronic and thermal Free Energies -1451.712665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6169 5.0152 -0.5188 5.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4319 -85.2978 -92.5306 3.2662 0.7265 -0.1380

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