GENERAL INFO

Title: 000075233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 1 N 3 O 1
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: -407.197205527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0078 -5.1833 -0.0012 7.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4794 -48.5092 -63.3537 1.4596 -0.0072 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -407.197180751 Eh
Zero-point correction 0.085843 Eh
Thermal correction to Energy 0.094058 Eh
Thermal correction to Enthalpy 0.095002 Eh
Thermal correction to Gibbs Free Energy 0.051765 Eh
Sum of electronic and zero-point Energies -407.111338 Eh
Sum of electronic and thermal Energies -407.103123 Eh
Sum of electronic and thermal Enthalpies -407.102179 Eh
Sum of electronic and thermal Free Energies -407.145415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8671 6.2670 -0.0012 7.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1993 -48.6376 -63.3535 -9.4532 0.0080 0.0030

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