GENERAL INFO

Title: 000015752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 N 3 O 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: -708.593444497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3595 5.0440 0.0001 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7567 -91.9129 -88.3087 7.5139 0.0148 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -708.593410815 Eh
Zero-point correction 0.108310 Eh
Thermal correction to Energy 0.120479 Eh
Thermal correction to Enthalpy 0.121423 Eh
Thermal correction to Gibbs Free Energy 0.068065 Eh
Sum of electronic and zero-point Energies -708.485101 Eh
Sum of electronic and thermal Energies -708.472932 Eh
Sum of electronic and thermal Enthalpies -708.471988 Eh
Sum of electronic and thermal Free Energies -708.525346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7492 1.9180 0.0001 6.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9075 -107.2993 -88.3078 -2.3082 -0.0002 0.0156

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