GENERAL INFO

Title: 000101280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 1 N 2 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: -427.086623940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1760 0.8893 0.0008 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6004 -72.2593 -61.2558 0.0329 0.0007 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -427.086618321 Eh
Zero-point correction 0.074374 Eh
Thermal correction to Energy 0.082100 Eh
Thermal correction to Enthalpy 0.083045 Eh
Thermal correction to Gibbs Free Energy 0.040511 Eh
Sum of electronic and zero-point Energies -427.012244 Eh
Sum of electronic and thermal Energies -427.004518 Eh
Sum of electronic and thermal Enthalpies -427.003574 Eh
Sum of electronic and thermal Free Energies -427.046107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1451 0.9927 -0.0008 3.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6414 -72.2543 -61.2558 -0.5182 0.0013 0.0013

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