GENERAL INFO

Title: 000150778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 1 N 3 O 1
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: -446.444630166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2100 6.5965 -0.0017 7.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5000 -58.0976 -69.3090 -4.9613 0.0092 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -446.444662958 Eh
Zero-point correction 0.113280 Eh
Thermal correction to Energy 0.122922 Eh
Thermal correction to Enthalpy 0.123866 Eh
Thermal correction to Gibbs Free Energy 0.077537 Eh
Sum of electronic and zero-point Energies -446.331383 Eh
Sum of electronic and thermal Energies -446.321741 Eh
Sum of electronic and thermal Enthalpies -446.320797 Eh
Sum of electronic and thermal Free Energies -446.367126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1920 7.1446 -0.0017 7.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3639 -61.1407 -69.3094 -14.2493 0.0097 0.0023

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