GENERAL INFO

Title: 000281097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Br2N2O2
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: -480.234892621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5612 -4.8268 0.4359 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5652 -75.7438 -80.8324 1.8965 -1.0427 0.4364

JOB |

Energies

Energy Value Units
SCF Done: -480.234921323 Eh
Zero-point correction 0.112486 Eh
Thermal correction to Energy 0.124099 Eh
Thermal correction to Enthalpy 0.125043 Eh
Thermal correction to Gibbs Free Energy 0.072412 Eh
Sum of electronic and zero-point Energies -480.122435 Eh
Sum of electronic and thermal Energies -480.110822 Eh
Sum of electronic and thermal Enthalpies -480.109878 Eh
Sum of electronic and thermal Free Energies -480.162510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0133 3.7901 0.6014 4.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2447 -81.6480 -80.9850 9.4744 0.5997 -1.0946

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