GENERAL INFO

Title: 000284277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180078
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: -1099.72144740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1995 1.9393 0.0374 5.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3998 -104.3451 -108.5181 13.5405 0.2391 1.0964

JOB |

Energies

Energy Value Units
SCF Done: -1099.72149122 Eh
Zero-point correction 0.141932 Eh
Thermal correction to Energy 0.157202 Eh
Thermal correction to Enthalpy 0.158146 Eh
Thermal correction to Gibbs Free Energy 0.095992 Eh
Sum of electronic and zero-point Energies -1099.579559 Eh
Sum of electronic and thermal Energies -1099.564289 Eh
Sum of electronic and thermal Enthalpies -1099.563345 Eh
Sum of electronic and thermal Free Energies -1099.625499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5875 3.0778 -0.5286 5.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7815 -107.9135 -108.6191 -15.4357 1.5319 0.0173

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