GENERAL INFO

Title: 000033434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21834
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: -546.668317790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2810 0.6020 -0.0455 5.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7020 -89.8870 -110.9968 1.5920 0.1067 0.8275

JOB |

Energies

Energy Value Units
SCF Done: -546.668287382 Eh
Zero-point correction 0.148248 Eh
Thermal correction to Energy 0.162973 Eh
Thermal correction to Enthalpy 0.163917 Eh
Thermal correction to Gibbs Free Energy 0.102005 Eh
Sum of electronic and zero-point Energies -546.520039 Eh
Sum of electronic and thermal Energies -546.505315 Eh
Sum of electronic and thermal Enthalpies -546.504371 Eh
Sum of electronic and thermal Free Energies -546.566282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3111 0.2122 -0.0342 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4701 -89.6998 -111.0303 -0.0514 0.1168 -0.0139

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