GENERAL INFO

Title: 000004551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4862
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: -693.625086831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0420 -4.8717 1.3648 5.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2604 -98.2373 -95.0097 -4.2861 2.8348 -0.9553

JOB |

Energies

Energy Value Units
SCF Done: -693.625065227 Eh
Zero-point correction 0.128815 Eh
Thermal correction to Energy 0.140449 Eh
Thermal correction to Enthalpy 0.141393 Eh
Thermal correction to Gibbs Free Energy 0.089736 Eh
Sum of electronic and zero-point Energies -693.496250 Eh
Sum of electronic and thermal Energies -693.484616 Eh
Sum of electronic and thermal Enthalpies -693.483672 Eh
Sum of electronic and thermal Free Energies -693.535330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6206 5.2340 1.4079 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8689 -99.3569 -94.7325 -9.4939 -4.0439 0.4724

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