GENERAL INFO

Title: 000284276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrFNO3S
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: -1099.72081429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4280 4.5937 -0.1810 4.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9927 -110.2893 -108.3844 -14.2661 3.8673 -2.5914

JOB |

Energies

Energy Value Units
SCF Done: -1099.72082635 Eh
Zero-point correction 0.141905 Eh
Thermal correction to Energy 0.157043 Eh
Thermal correction to Enthalpy 0.157988 Eh
Thermal correction to Gibbs Free Energy 0.095637 Eh
Sum of electronic and zero-point Energies -1099.578922 Eh
Sum of electronic and thermal Energies -1099.563783 Eh
Sum of electronic and thermal Enthalpies -1099.562839 Eh
Sum of electronic and thermal Free Energies -1099.625189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8969 4.1335 -0.7965 4.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1005 -114.7083 -107.6774 -10.9671 6.7681 -0.5219

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