GENERAL INFO

Title: 000035003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 2 N 4
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: -439.348292093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6780 0.9475 -0.0089 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6390 -85.8991 -82.6648 -1.6536 0.0065 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -439.348299000 Eh
Zero-point correction 0.114676 Eh
Thermal correction to Energy 0.126046 Eh
Thermal correction to Enthalpy 0.126991 Eh
Thermal correction to Gibbs Free Energy 0.074223 Eh
Sum of electronic and zero-point Energies -439.233623 Eh
Sum of electronic and thermal Energies -439.222253 Eh
Sum of electronic and thermal Enthalpies -439.221308 Eh
Sum of electronic and thermal Free Energies -439.274076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4237 -3.6841 -0.0124 5.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5298 -77.9538 -82.6647 -9.7957 -0.0064 0.0216

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