GENERAL INFO

Title: 000284278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180073
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: -1099.72300038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3496 2.2711 -0.3025 7.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4388 -103.8080 -108.5812 -1.2466 -1.2760 -0.1522

JOB |

Energies

Energy Value Units
SCF Done: -1099.72296790 Eh
Zero-point correction 0.142050 Eh
Thermal correction to Energy 0.157319 Eh
Thermal correction to Enthalpy 0.158263 Eh
Thermal correction to Gibbs Free Energy 0.095801 Eh
Sum of electronic and zero-point Energies -1099.580918 Eh
Sum of electronic and thermal Energies -1099.565649 Eh
Sum of electronic and thermal Enthalpies -1099.564705 Eh
Sum of electronic and thermal Free Energies -1099.627167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6052 -1.0536 -0.5667 7.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3697 -105.4906 -108.6747 -1.6766 1.9933 0.1875

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