GENERAL INFO

Title: 000281090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Br2O2S
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: -881.652989961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6511 4.0526 -0.0002 6.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3873 -103.2516 -110.5473 8.7793 0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -881.652998932 Eh
Zero-point correction 0.097201 Eh
Thermal correction to Energy 0.109786 Eh
Thermal correction to Enthalpy 0.110730 Eh
Thermal correction to Gibbs Free Energy 0.055741 Eh
Sum of electronic and zero-point Energies -881.555798 Eh
Sum of electronic and thermal Energies -881.543213 Eh
Sum of electronic and thermal Enthalpies -881.542269 Eh
Sum of electronic and thermal Free Energies -881.597258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3503 5.1796 0.0002 6.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0100 -109.3377 -110.5477 1.8748 0.0012 -0.0001

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