GENERAL INFO

Title: 000203488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 Cl 2 N 2 O 1 S 1
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: -1861.28688348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7129 2.6851 1.9462 4.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9597 -126.7764 -128.0815 8.4311 10.7284 -0.8042

JOB |

Energies

Energy Value Units
SCF Done: -1861.28690459 Eh
Zero-point correction 0.122543 Eh
Thermal correction to Energy 0.139054 Eh
Thermal correction to Enthalpy 0.139998 Eh
Thermal correction to Gibbs Free Energy 0.073745 Eh
Sum of electronic and zero-point Energies -1861.164361 Eh
Sum of electronic and thermal Energies -1861.147850 Eh
Sum of electronic and thermal Enthalpies -1861.146906 Eh
Sum of electronic and thermal Free Energies -1861.213160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1758 -1.4907 -2.2642 4.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8751 -124.3067 -128.8020 -7.4207 -13.7220 1.4256

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