GENERAL INFO

Title: 000138878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -520.320104155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2901 2.9262 0.0281 3.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2805 -71.2850 -73.1153 -9.0230 -0.0509 0.3156

JOB |

Energies

Energy Value Units
SCF Done: -520.320095230 Eh
Zero-point correction 0.095095 Eh
Thermal correction to Energy 0.104539 Eh
Thermal correction to Enthalpy 0.105483 Eh
Thermal correction to Gibbs Free Energy 0.058837 Eh
Sum of electronic and zero-point Energies -520.225000 Eh
Sum of electronic and thermal Energies -520.215556 Eh
Sum of electronic and thermal Enthalpies -520.214612 Eh
Sum of electronic and thermal Free Energies -520.261259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5526 3.1499 0.0024 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7660 -74.9881 -73.1245 -12.2292 -0.0152 0.0076

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