GENERAL INFO

Title: 000237124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4BrN3O
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: -407.183527224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8625 -5.8411 -0.0005 10.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3493 -53.6506 -63.5175 0.4164 0.0020 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -407.183515456 Eh
Zero-point correction 0.085347 Eh
Thermal correction to Energy 0.093870 Eh
Thermal correction to Enthalpy 0.094814 Eh
Thermal correction to Gibbs Free Energy 0.050930 Eh
Sum of electronic and zero-point Energies -407.098168 Eh
Sum of electronic and thermal Energies -407.089646 Eh
Sum of electronic and thermal Enthalpies -407.088701 Eh
Sum of electronic and thermal Free Energies -407.132586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9613 10.1932 0.0005 10.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7021 -60.9512 -63.5172 10.2377 0.0007 0.0023

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