GENERAL INFO

Title: 000271249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrCl2NS
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: -1885.51355578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7005 2.9571 -0.2010 3.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4945 -121.9082 -135.6064 1.3359 -0.3354 -3.6531

JOB |

Energies

Energy Value Units
SCF Done: -1885.51359332 Eh
Zero-point correction 0.170383 Eh
Thermal correction to Energy 0.187282 Eh
Thermal correction to Enthalpy 0.188226 Eh
Thermal correction to Gibbs Free Energy 0.123845 Eh
Sum of electronic and zero-point Energies -1885.343210 Eh
Sum of electronic and thermal Energies -1885.326311 Eh
Sum of electronic and thermal Enthalpies -1885.325367 Eh
Sum of electronic and thermal Free Energies -1885.389748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3279 -3.0162 0.2706 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2358 -122.9940 -135.4943 -3.5624 0.8468 -3.5813

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