GENERAL INFO

Title: 000202164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -617.141552172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7698 1.6828 -0.1418 7.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9767 -80.6789 -97.2253 -3.5315 -1.6492 0.6651

JOB |

Energies

Energy Value Units
SCF Done: -617.141544981 Eh
Zero-point correction 0.170535 Eh
Thermal correction to Energy 0.183970 Eh
Thermal correction to Enthalpy 0.184914 Eh
Thermal correction to Gibbs Free Energy 0.128736 Eh
Sum of electronic and zero-point Energies -616.971010 Eh
Sum of electronic and thermal Energies -616.957575 Eh
Sum of electronic and thermal Enthalpies -616.956631 Eh
Sum of electronic and thermal Free Energies -617.012809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8120 1.4811 0.0039 7.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2992 -80.1955 -97.3079 -1.7360 0.0201 0.0049

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