GENERAL INFO

Title: 000151240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 1 N 3 O 2
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: -443.082727571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9597 -1.4869 -0.0005 1.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1546 -59.5746 -59.4960 1.4298 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -443.082739108 Eh
Zero-point correction 0.062192 Eh
Thermal correction to Energy 0.069799 Eh
Thermal correction to Enthalpy 0.070743 Eh
Thermal correction to Gibbs Free Energy 0.028421 Eh
Sum of electronic and zero-point Energies -443.020547 Eh
Sum of electronic and thermal Energies -443.012940 Eh
Sum of electronic and thermal Enthalpies -443.011996 Eh
Sum of electronic and thermal Free Energies -443.054318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7142 -1.6194 0.0005 1.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1714 -60.5655 -59.4965 -1.6186 -0.0005 0.0006

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