GENERAL INFO

Title: 000036024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 3 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: -488.013908667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3057 8.6191 0.8626 8.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7199 -89.9550 -96.6463 17.2395 2.4301 0.2386

JOB |

Energies

Energy Value Units
SCF Done: -488.013915555 Eh
Zero-point correction 0.080090 Eh
Thermal correction to Energy 0.092982 Eh
Thermal correction to Enthalpy 0.093926 Eh
Thermal correction to Gibbs Free Energy 0.036496 Eh
Sum of electronic and zero-point Energies -487.933826 Eh
Sum of electronic and thermal Energies -487.920934 Eh
Sum of electronic and thermal Enthalpies -487.919990 Eh
Sum of electronic and thermal Free Energies -487.977420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9386 -8.7095 -0.0412 8.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6694 -93.8799 -96.6217 29.3095 -0.5113 0.1865

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