GENERAL INFO

Title: 000110411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 F 4 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: -1789.69328832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1754 -1.6902 2.4917 5.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5950 -107.9414 -116.2073 1.9293 -5.8528 -3.1111

JOB |

Energies

Energy Value Units
SCF Done: -1789.69322346 Eh
Zero-point correction 0.123067 Eh
Thermal correction to Energy 0.140200 Eh
Thermal correction to Enthalpy 0.141144 Eh
Thermal correction to Gibbs Free Energy 0.074293 Eh
Sum of electronic and zero-point Energies -1789.570156 Eh
Sum of electronic and thermal Energies -1789.553024 Eh
Sum of electronic and thermal Enthalpies -1789.552080 Eh
Sum of electronic and thermal Free Energies -1789.618930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3049 1.3734 -2.4662 5.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2621 -108.8281 -115.3396 -1.9801 9.3195 -4.1249

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