GENERAL INFO

Title: 000029665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 N 5
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: -597.256665650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0056 -0.3787 -0.0609 6.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3472 -80.7659 -91.4659 -7.7188 -6.6173 6.2765

JOB |

Energies

Energy Value Units
SCF Done: -597.256703185 Eh
Zero-point correction 0.181151 Eh
Thermal correction to Energy 0.195028 Eh
Thermal correction to Enthalpy 0.195973 Eh
Thermal correction to Gibbs Free Energy 0.138987 Eh
Sum of electronic and zero-point Energies -597.075552 Eh
Sum of electronic and thermal Energies -597.061675 Eh
Sum of electronic and thermal Enthalpies -597.060731 Eh
Sum of electronic and thermal Free Energies -597.117716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9869 -0.5955 -0.1320 6.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0312 -77.2643 -94.0733 -9.6752 -4.4115 0.9528

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