GENERAL INFO

Title: 000005802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2494
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: -427.083523161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 4.3762 -0.0007 4.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9400 -53.6995 -61.3011 -2.4657 0.0008 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -427.083494772 Eh
Zero-point correction 0.074765 Eh
Thermal correction to Energy 0.082458 Eh
Thermal correction to Enthalpy 0.083402 Eh
Thermal correction to Gibbs Free Energy 0.040976 Eh
Sum of electronic and zero-point Energies -427.008730 Eh
Sum of electronic and thermal Energies -427.001037 Eh
Sum of electronic and thermal Enthalpies -427.000093 Eh
Sum of electronic and thermal Free Energies -427.042519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1037 -4.4504 0.0007 4.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4510 -55.8375 -61.3016 1.4948 0.0000 0.0015

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