GENERAL INFO

Title: 000035571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -560.810414839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.5608 -2.0504 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1971 -93.9885 -77.0206 0.0149 -0.0021 2.5011

JOB |

Energies

Energy Value Units
SCF Done: -560.810411606 Eh
Zero-point correction 0.143910 Eh
Thermal correction to Energy 0.156326 Eh
Thermal correction to Enthalpy 0.157270 Eh
Thermal correction to Gibbs Free Energy 0.102868 Eh
Sum of electronic and zero-point Energies -560.666502 Eh
Sum of electronic and thermal Energies -560.654086 Eh
Sum of electronic and thermal Enthalpies -560.653142 Eh
Sum of electronic and thermal Free Energies -560.707543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2455 -0.0002 2.2557 2.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5988 -59.1975 -76.2617 -0.0017 1.9787 0.0005

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