GENERAL INFO

Title: 000035670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 2 N 3 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: -611.396634660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6410 -0.7612 0.0001 3.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9351 -111.7351 -95.3611 4.1450 0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -611.396598072 Eh
Zero-point correction 0.124413 Eh
Thermal correction to Energy 0.136574 Eh
Thermal correction to Enthalpy 0.137518 Eh
Thermal correction to Gibbs Free Energy 0.082328 Eh
Sum of electronic and zero-point Energies -611.272185 Eh
Sum of electronic and thermal Energies -611.260024 Eh
Sum of electronic and thermal Enthalpies -611.259080 Eh
Sum of electronic and thermal Free Energies -611.314270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7002 0.3759 -0.0001 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8482 -112.7963 -95.3619 -1.4697 -0.0003 0.0054

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