GENERAL INFO

Title: 000251706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8BrN3O2
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: -560.875860406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4244 6.6297 -0.0040 6.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0545 -69.8571 -80.5831 -12.5125 0.0481 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -560.875868002 Eh
Zero-point correction 0.146061 Eh
Thermal correction to Energy 0.158398 Eh
Thermal correction to Enthalpy 0.159342 Eh
Thermal correction to Gibbs Free Energy 0.106992 Eh
Sum of electronic and zero-point Energies -560.729807 Eh
Sum of electronic and thermal Energies -560.717470 Eh
Sum of electronic and thermal Enthalpies -560.716526 Eh
Sum of electronic and thermal Free Energies -560.768876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3215 6.6356 -0.0070 6.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1504 -67.4541 -80.5832 5.3672 0.0295 0.0107

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