GENERAL INFO

Title: 000027994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 1 N 3 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: -482.225143259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1252 4.5777 0.0004 8.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8438 -65.8592 -65.7029 3.8866 -0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -482.225156039 Eh
Zero-point correction 0.087939 Eh
Thermal correction to Energy 0.097445 Eh
Thermal correction to Enthalpy 0.098389 Eh
Thermal correction to Gibbs Free Energy 0.051101 Eh
Sum of electronic and zero-point Energies -482.137217 Eh
Sum of electronic and thermal Energies -482.127711 Eh
Sum of electronic and thermal Enthalpies -482.126767 Eh
Sum of electronic and thermal Free Energies -482.174055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7152 6.2501 0.0004 8.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7687 -61.8117 -65.7029 -2.1321 -0.0015 0.0002

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