GENERAL INFO

Title: 000145181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 2 O 2 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: -1630.33973283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0171 1.9584 -3.3701 7.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4424 -100.8278 -120.2448 5.6727 12.0633 -2.9941

JOB |

Energies

Energy Value Units
SCF Done: -1630.33971101 Eh
Zero-point correction 0.152125 Eh
Thermal correction to Energy 0.167535 Eh
Thermal correction to Enthalpy 0.168479 Eh
Thermal correction to Gibbs Free Energy 0.109287 Eh
Sum of electronic and zero-point Energies -1630.187586 Eh
Sum of electronic and thermal Energies -1630.172176 Eh
Sum of electronic and thermal Enthalpies -1630.171232 Eh
Sum of electronic and thermal Free Energies -1630.230424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6604 -0.0191 4.3999 7.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2652 -101.8335 -115.5127 -5.7248 -11.2384 -5.9829

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