GENERAL INFO

Title: 000024043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -636.966718722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2100 5.8499 0.1665 5.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1077 -95.1735 -88.8104 -15.9928 -1.3718 -0.6997

JOB |

Energies

Energy Value Units
SCF Done: -636.966728701 Eh
Zero-point correction 0.157400 Eh
Thermal correction to Energy 0.170424 Eh
Thermal correction to Enthalpy 0.171369 Eh
Thermal correction to Gibbs Free Energy 0.116416 Eh
Sum of electronic and zero-point Energies -636.809328 Eh
Sum of electronic and thermal Energies -636.796304 Eh
Sum of electronic and thermal Enthalpies -636.795360 Eh
Sum of electronic and thermal Free Energies -636.850312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3657 5.7919 -0.5489 5.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7796 -95.9933 -88.9033 10.4204 -1.9629 0.9981

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