GENERAL INFO

Title: 000084235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 N 2 O 3
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: -693.526657223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5563 -0.4023 -0.0018 3.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9010 -98.4147 -95.5045 18.0922 -0.0143 -0.0178

JOB |

Energies

Energy Value Units
SCF Done: -693.526664135 Eh
Zero-point correction 0.127555 Eh
Thermal correction to Energy 0.138718 Eh
Thermal correction to Enthalpy 0.139662 Eh
Thermal correction to Gibbs Free Energy 0.088887 Eh
Sum of electronic and zero-point Energies -693.399109 Eh
Sum of electronic and thermal Energies -693.387946 Eh
Sum of electronic and thermal Enthalpies -693.387002 Eh
Sum of electronic and thermal Free Energies -693.437777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2244 -1.5538 0.0018 3.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8071 -109.7793 -95.5040 -12.5139 -0.0213 0.0120

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