GENERAL INFO

Title: 000269247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Br2N2O
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: -444.349489990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2599 1.2270 0.6216 3.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8499 -80.1483 -82.7077 6.0144 2.8171 -0.9571

JOB |

Energies

Energy Value Units
SCF Done: -444.349573852 Eh
Zero-point correction 0.135758 Eh
Thermal correction to Energy 0.148233 Eh
Thermal correction to Enthalpy 0.149177 Eh
Thermal correction to Gibbs Free Energy 0.092729 Eh
Sum of electronic and zero-point Energies -444.213816 Eh
Sum of electronic and thermal Energies -444.201341 Eh
Sum of electronic and thermal Enthalpies -444.200396 Eh
Sum of electronic and thermal Free Energies -444.256845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3436 -1.1521 0.1159 3.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1348 -82.5227 -78.3342 -3.4223 -0.2896 -2.0019

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