GENERAL INFO

Title: 000112898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 2 N 1 O 3 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: -1165.47868490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6655 3.7930 -0.0155 6.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7257 -138.6610 -133.7659 8.9185 -0.0491 0.0823

JOB |

Energies

Energy Value Units
SCF Done: -1165.47869230 Eh
Zero-point correction 0.159982 Eh
Thermal correction to Energy 0.177710 Eh
Thermal correction to Enthalpy 0.178655 Eh
Thermal correction to Gibbs Free Energy 0.110785 Eh
Sum of electronic and zero-point Energies -1165.318711 Eh
Sum of electronic and thermal Energies -1165.300982 Eh
Sum of electronic and thermal Enthalpies -1165.300038 Eh
Sum of electronic and thermal Free Energies -1165.367907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4793 4.0573 -0.0360 6.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2388 -137.0881 -133.7668 14.3966 -0.1339 0.0822

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