GENERAL INFO

Title: 000110116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 1 N 4 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.696136090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0065 5.5288 0.0163 6.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4159 -73.7951 -87.0596 7.2410 -0.0253 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -761.696161654 Eh
Zero-point correction 0.087591 Eh
Thermal correction to Energy 0.100743 Eh
Thermal correction to Enthalpy 0.101687 Eh
Thermal correction to Gibbs Free Energy 0.045671 Eh
Sum of electronic and zero-point Energies -761.608571 Eh
Sum of electronic and thermal Energies -761.595419 Eh
Sum of electronic and thermal Enthalpies -761.594474 Eh
Sum of electronic and thermal Free Energies -761.650491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9506 0.8243 -0.0177 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9746 -87.5531 -87.0590 -4.0636 0.0398 -0.0017

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