GENERAL INFO

Title: 000035155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Br 4 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: -448.857419557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 -3.9595 -0.0619 3.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7796 -109.9796 -111.2517 0.0914 -0.0013 0.3058

JOB |

Energies

Energy Value Units
SCF Done: -448.857422657 Eh
Zero-point correction 0.105235 Eh
Thermal correction to Energy 0.119091 Eh
Thermal correction to Enthalpy 0.120035 Eh
Thermal correction to Gibbs Free Energy 0.057043 Eh
Sum of electronic and zero-point Energies -448.752188 Eh
Sum of electronic and thermal Energies -448.738332 Eh
Sum of electronic and thermal Enthalpies -448.737388 Eh
Sum of electronic and thermal Free Energies -448.800380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0284 3.9600 -0.0084 3.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7794 -102.6100 -111.2615 -0.1272 0.0027 0.2015

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