GENERAL INFO

Title: 000161830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 2 N 1 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: -423.800057556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4692 2.9314 0.0009 2.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8891 -71.1297 -77.5708 6.5920 0.0016 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -423.800076213 Eh
Zero-point correction 0.075172 Eh
Thermal correction to Energy 0.084864 Eh
Thermal correction to Enthalpy 0.085808 Eh
Thermal correction to Gibbs Free Energy 0.037334 Eh
Sum of electronic and zero-point Energies -423.724904 Eh
Sum of electronic and thermal Energies -423.715213 Eh
Sum of electronic and thermal Enthalpies -423.714268 Eh
Sum of electronic and thermal Free Energies -423.762742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6076 2.9058 0.0000 2.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7903 -72.4954 -77.5709 -10.1664 -0.0003 0.0003

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