GENERAL INFO

Title: 000203012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -403.899754023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3912 2.7303 0.0011 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6352 -81.3555 -76.2830 -2.6936 -0.0005 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -403.899713020 Eh
Zero-point correction 0.085855 Eh
Thermal correction to Energy 0.095969 Eh
Thermal correction to Enthalpy 0.096913 Eh
Thermal correction to Gibbs Free Energy 0.045665 Eh
Sum of electronic and zero-point Energies -403.813858 Eh
Sum of electronic and thermal Energies -403.803744 Eh
Sum of electronic and thermal Enthalpies -403.802800 Eh
Sum of electronic and thermal Free Energies -403.854048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 -2.7525 -0.0006 2.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7796 -78.8973 -76.2832 6.5008 0.0019 -0.0014

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