GENERAL INFO

Title: 000095774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.440952472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9641 -2.6544 0.3295 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4349 -86.6296 -76.1623 -9.3919 0.8484 0.3657

JOB |

Energies

Energy Value Units
SCF Done: -615.440965474 Eh
Zero-point correction 0.087878 Eh
Thermal correction to Energy 0.098495 Eh
Thermal correction to Enthalpy 0.099439 Eh
Thermal correction to Gibbs Free Energy 0.049891 Eh
Sum of electronic and zero-point Energies -615.353087 Eh
Sum of electronic and thermal Energies -615.342470 Eh
Sum of electronic and thermal Enthalpies -615.341526 Eh
Sum of electronic and thermal Free Energies -615.391075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6987 3.9309 -0.0015 3.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2687 -69.9535 -76.1791 -2.4056 0.0016 0.0062

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