GENERAL INFO

Title: 000035046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Br 3 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: -546.679569544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3755 3.0713 0.1266 5.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3934 -96.5969 -111.3010 -8.5382 -0.5421 -0.5781

JOB |

Energies

Energy Value Units
SCF Done: -546.679556867 Eh
Zero-point correction 0.149064 Eh
Thermal correction to Energy 0.163060 Eh
Thermal correction to Enthalpy 0.164005 Eh
Thermal correction to Gibbs Free Energy 0.106163 Eh
Sum of electronic and zero-point Energies -546.530493 Eh
Sum of electronic and thermal Energies -546.516496 Eh
Sum of electronic and thermal Enthalpies -546.515552 Eh
Sum of electronic and thermal Free Energies -546.573394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9308 2.0585 -0.2006 5.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9132 -91.2526 -111.3062 1.8898 -0.3362 -0.0622

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