GENERAL INFO

Title: 000092355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 2 N 2 O 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: -406.266634862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7813 -2.6326 2.4569 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2454 -77.5449 -76.1719 -1.0827 3.4911 -0.4279

JOB |

Energies

Energy Value Units
SCF Done: -406.266587640 Eh
Zero-point correction 0.132374 Eh
Thermal correction to Energy 0.142732 Eh
Thermal correction to Enthalpy 0.143676 Eh
Thermal correction to Gibbs Free Energy 0.093845 Eh
Sum of electronic and zero-point Energies -406.134214 Eh
Sum of electronic and thermal Energies -406.123856 Eh
Sum of electronic and thermal Enthalpies -406.122912 Eh
Sum of electronic and thermal Free Energies -406.172742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5869 -2.3616 2.7673 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0756 -76.1942 -76.0090 -3.5857 7.8971 -1.2306

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