GENERAL INFO

Title: 000034889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 3 N 4
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: -452.128984281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0607 1.9427 -0.1553 4.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5567 -85.9895 -97.2549 4.2225 -0.4337 -0.9999

JOB |

Energies

Energy Value Units
SCF Done: -452.128993863 Eh
Zero-point correction 0.103792 Eh
Thermal correction to Energy 0.117011 Eh
Thermal correction to Enthalpy 0.117956 Eh
Thermal correction to Gibbs Free Energy 0.059733 Eh
Sum of electronic and zero-point Energies -452.025201 Eh
Sum of electronic and thermal Energies -452.011982 Eh
Sum of electronic and thermal Enthalpies -452.011038 Eh
Sum of electronic and thermal Free Energies -452.069261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0376 1.9964 -0.0047 4.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3977 -85.5901 -97.3427 -6.8799 -0.0054 0.0100

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