GENERAL INFO

Title: 000006479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 2 N 2 O 2
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: -480.243290250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1714 1.5542 -0.0019 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4948 -95.8787 -80.0204 -0.9686 0.0070 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -480.243267953 Eh
Zero-point correction 0.110792 Eh
Thermal correction to Energy 0.123000 Eh
Thermal correction to Enthalpy 0.123945 Eh
Thermal correction to Gibbs Free Energy 0.070201 Eh
Sum of electronic and zero-point Energies -480.132476 Eh
Sum of electronic and thermal Energies -480.120268 Eh
Sum of electronic and thermal Enthalpies -480.119323 Eh
Sum of electronic and thermal Free Energies -480.173067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6293 2.3575 0.0009 3.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5481 -91.6333 -80.0202 -8.1424 0.0016 0.0014

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