GENERAL INFO

Title: 000079263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 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: -676.571138437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6059 -4.4754 0.7963 6.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6967 -84.6148 -91.8458 -2.7064 -3.5909 4.9945

JOB |

Energies

Energy Value Units
SCF Done: -676.571146984 Eh
Zero-point correction 0.130161 Eh
Thermal correction to Energy 0.143588 Eh
Thermal correction to Enthalpy 0.144532 Eh
Thermal correction to Gibbs Free Energy 0.087496 Eh
Sum of electronic and zero-point Energies -676.440986 Eh
Sum of electronic and thermal Energies -676.427559 Eh
Sum of electronic and thermal Enthalpies -676.426615 Eh
Sum of electronic and thermal Free Energies -676.483651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9410 4.1552 -0.4458 6.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6601 -79.8775 -91.9724 -0.6284 2.8308 5.3469

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