GENERAL INFO

Title: 000141178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 S 2
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: -1039.42236173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4134 1.4491 0.0006 2.0243

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8624 -70.6467 -80.2216 -1.0702 0.0007 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1039.42233217 Eh
Zero-point correction 0.068975 Eh
Thermal correction to Energy 0.077009 Eh
Thermal correction to Enthalpy 0.077953 Eh
Thermal correction to Gibbs Free Energy 0.034382 Eh
Sum of electronic and zero-point Energies -1039.353357 Eh
Sum of electronic and thermal Energies -1039.345323 Eh
Sum of electronic and thermal Enthalpies -1039.344379 Eh
Sum of electronic and thermal Free Energies -1039.387950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2904 1.5598 0.0006 2.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7846 -69.6560 -80.2217 -2.8204 -0.0001 -0.0006

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