GENERAL INFO

Title: 000013620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9892
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: -482.221126632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8614 0.8017 -0.0017 8.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6484 -68.2086 -65.6740 2.3898 -0.0024 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -482.221168544 Eh
Zero-point correction 0.088070 Eh
Thermal correction to Energy 0.097519 Eh
Thermal correction to Enthalpy 0.098463 Eh
Thermal correction to Gibbs Free Energy 0.051278 Eh
Sum of electronic and zero-point Energies -482.133099 Eh
Sum of electronic and thermal Energies -482.123649 Eh
Sum of electronic and thermal Enthalpies -482.122705 Eh
Sum of electronic and thermal Free Energies -482.169891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0420 3.8070 0.0005 8.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5720 -61.2780 -65.6738 -4.9735 0.0043 -0.0004

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