GENERAL INFO

Title: 000029322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -482.236767391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2326 4.4817 -0.0002 8.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1509 -67.0710 -65.7544 -0.4454 -0.0010 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -482.236774550 Eh
Zero-point correction 0.088083 Eh
Thermal correction to Energy 0.097657 Eh
Thermal correction to Enthalpy 0.098601 Eh
Thermal correction to Gibbs Free Energy 0.050986 Eh
Sum of electronic and zero-point Energies -482.148692 Eh
Sum of electronic and thermal Energies -482.139118 Eh
Sum of electronic and thermal Enthalpies -482.138174 Eh
Sum of electronic and thermal Free Energies -482.185788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3962 -8.3936 0.0002 8.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9517 -70.9905 -65.7542 -7.4624 -0.0006 -0.0019

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