GENERAL INFO

Title: 000178198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 3 N 2 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: -1572.45562468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1162 6.1065 -0.0136 7.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2756 -97.4170 -94.0896 7.3106 -0.0396 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -1572.45562168 Eh
Zero-point correction 0.099658 Eh
Thermal correction to Energy 0.112387 Eh
Thermal correction to Enthalpy 0.113332 Eh
Thermal correction to Gibbs Free Energy 0.057826 Eh
Sum of electronic and zero-point Energies -1572.355964 Eh
Sum of electronic and thermal Energies -1572.343234 Eh
Sum of electronic and thermal Enthalpies -1572.342290 Eh
Sum of electronic and thermal Free Energies -1572.397796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5708 -6.5241 0.0088 7.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3543 -99.7631 -94.0893 -9.2793 0.0368 0.0062

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