GENERAL INFO

Title: 000081457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 1 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: -479.467868648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0631 -7.8037 0.0015 7.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7290 -65.5383 -74.4012 -3.1963 0.0006 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -479.467860977 Eh
Zero-point correction 0.098490 Eh
Thermal correction to Energy 0.107467 Eh
Thermal correction to Enthalpy 0.108412 Eh
Thermal correction to Gibbs Free Energy 0.063224 Eh
Sum of electronic and zero-point Energies -479.369371 Eh
Sum of electronic and thermal Energies -479.360394 Eh
Sum of electronic and thermal Enthalpies -479.359449 Eh
Sum of electronic and thermal Free Energies -479.404637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2384 7.8001 0.0003 7.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9740 -67.7001 -74.4011 -4.7822 -0.0004 0.0011

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