GENERAL INFO

Title: 000046380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 N 2 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: -467.267971663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3398 -1.7164 -0.0003 4.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5913 -69.6762 -76.3354 -2.9020 0.0019 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -467.268020142 Eh
Zero-point correction 0.109256 Eh
Thermal correction to Energy 0.118334 Eh
Thermal correction to Enthalpy 0.119278 Eh
Thermal correction to Gibbs Free Energy 0.074080 Eh
Sum of electronic and zero-point Energies -467.158764 Eh
Sum of electronic and thermal Energies -467.149686 Eh
Sum of electronic and thermal Enthalpies -467.148742 Eh
Sum of electronic and thermal Free Energies -467.193940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5059 1.2154 0.0003 4.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2980 -68.5987 -76.3356 2.5855 -0.0021 -0.0004

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