GENERAL INFO

Title: 000087684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55712
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: -560.748127723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0150 -0.8460 1.0938 7.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1898 -79.2987 -77.4056 2.6306 0.7447 -0.4045

JOB |

Energies

Energy Value Units
SCF Done: -560.748137078 Eh
Zero-point correction 0.144401 Eh
Thermal correction to Energy 0.156542 Eh
Thermal correction to Enthalpy 0.157486 Eh
Thermal correction to Gibbs Free Energy 0.103184 Eh
Sum of electronic and zero-point Energies -560.603736 Eh
Sum of electronic and thermal Energies -560.591595 Eh
Sum of electronic and thermal Enthalpies -560.590651 Eh
Sum of electronic and thermal Free Energies -560.644953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8196 1.7825 1.1990 7.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9350 -78.5732 -77.3805 -2.0884 -2.6228 0.5855

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