GENERAL INFO

Title: 000035154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 3 N 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: -436.091898795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 0.0007 4.5661 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9489 -100.6691 -95.0747 -0.0175 -0.0146 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -436.091902733 Eh
Zero-point correction 0.117124 Eh
Thermal correction to Energy 0.129703 Eh
Thermal correction to Enthalpy 0.130647 Eh
Thermal correction to Gibbs Free Energy 0.071383 Eh
Sum of electronic and zero-point Energies -435.974779 Eh
Sum of electronic and thermal Energies -435.962200 Eh
Sum of electronic and thermal Enthalpies -435.961256 Eh
Sum of electronic and thermal Free Energies -436.020519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0302 -0.0034 4.5660 4.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9494 -100.6680 -88.7082 0.0005 0.0871 -0.0109

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