GENERAL INFO

Title: 000255445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6BrN3O2
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: -521.630653701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 -6.7384 -0.0001 7.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5964 -62.6174 -74.5940 -0.5987 -0.0011 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -521.630677525 Eh
Zero-point correction 0.118927 Eh
Thermal correction to Energy 0.129544 Eh
Thermal correction to Enthalpy 0.130488 Eh
Thermal correction to Gibbs Free Energy 0.082030 Eh
Sum of electronic and zero-point Energies -521.511751 Eh
Sum of electronic and thermal Energies -521.501134 Eh
Sum of electronic and thermal Enthalpies -521.500190 Eh
Sum of electronic and thermal Free Energies -521.548647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4253 -7.1928 -0.0001 7.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6256 -65.5153 -74.5949 -1.2526 -0.0010 -0.0001

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