GENERAL INFO

Title: 000229552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrO3S
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: -1098.66286912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0883 0.9569 -2.3704 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6858 -107.9467 -126.3444 -1.2938 3.0450 8.3705

JOB |

Energies

Energy Value Units
SCF Done: -1098.66290943 Eh
Zero-point correction 0.177394 Eh
Thermal correction to Energy 0.193723 Eh
Thermal correction to Enthalpy 0.194667 Eh
Thermal correction to Gibbs Free Energy 0.129017 Eh
Sum of electronic and zero-point Energies -1098.485515 Eh
Sum of electronic and thermal Energies -1098.469187 Eh
Sum of electronic and thermal Enthalpies -1098.468243 Eh
Sum of electronic and thermal Free Energies -1098.533893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3492 -1.7514 -1.8314 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4736 -115.8290 -117.5444 -6.6148 -6.9317 -11.9472

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