GENERAL INFO

Title: 000286613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6BrN3O3
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: -596.595807938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2742 0.1930 -2.4008 7.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7011 -79.1639 -74.5244 -4.6910 -3.2897 1.9375

JOB |

Energies

Energy Value Units
SCF Done: -596.595791443 Eh
Zero-point correction 0.119841 Eh
Thermal correction to Energy 0.131738 Eh
Thermal correction to Enthalpy 0.132682 Eh
Thermal correction to Gibbs Free Energy 0.078991 Eh
Sum of electronic and zero-point Energies -596.475951 Eh
Sum of electronic and thermal Energies -596.464054 Eh
Sum of electronic and thermal Enthalpies -596.463110 Eh
Sum of electronic and thermal Free Energies -596.516801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4397 1.4810 -1.0849 7.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7033 -81.2969 -72.8913 2.6742 -2.9192 1.7535

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