GENERAL INFO

Title: 000180833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 F 3 N 1 O 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: -2054.98185331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7126 -0.6728 -1.7441 6.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8475 -116.0114 -114.0919 -5.0224 -6.0072 7.8253

JOB |

Energies

Energy Value Units
SCF Done: -2054.98180595 Eh
Zero-point correction 0.130276 Eh
Thermal correction to Energy 0.147198 Eh
Thermal correction to Enthalpy 0.148142 Eh
Thermal correction to Gibbs Free Energy 0.082852 Eh
Sum of electronic and zero-point Energies -2054.851530 Eh
Sum of electronic and thermal Energies -2054.834608 Eh
Sum of electronic and thermal Enthalpies -2054.833664 Eh
Sum of electronic and thermal Free Energies -2054.898954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6025 0.6434 2.0813 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5177 -118.0020 -110.6294 5.7940 7.6285 7.9740

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