GENERAL INFO

Title: 000022355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 1 N 4 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: -731.115913659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3775 -0.4112 1.0297 8.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3905 -108.0954 -118.3129 -20.0077 8.2117 -7.2937

JOB |

Energies

Energy Value Units
SCF Done: -731.115913945 Eh
Zero-point correction 0.179751 Eh
Thermal correction to Energy 0.196976 Eh
Thermal correction to Enthalpy 0.197920 Eh
Thermal correction to Gibbs Free Energy 0.131255 Eh
Sum of electronic and zero-point Energies -730.936163 Eh
Sum of electronic and thermal Energies -730.918938 Eh
Sum of electronic and thermal Enthalpies -730.917994 Eh
Sum of electronic and thermal Free Energies -730.984659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4196 -0.7176 -0.0135 8.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7144 -103.8588 -121.8498 26.6258 -0.0583 -0.0694

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