GENERAL INFO

Title: 000284675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN4O3
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: -805.346411712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3516 1.5399 0.9884 8.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6708 -106.9593 -111.3355 15.9259 13.0284 2.8017

JOB |

Energies

Energy Value Units
SCF Done: -805.346431936 Eh
Zero-point correction 0.182616 Eh
Thermal correction to Energy 0.198696 Eh
Thermal correction to Enthalpy 0.199640 Eh
Thermal correction to Gibbs Free Energy 0.135871 Eh
Sum of electronic and zero-point Energies -805.163816 Eh
Sum of electronic and thermal Energies -805.147736 Eh
Sum of electronic and thermal Enthalpies -805.146792 Eh
Sum of electronic and thermal Free Energies -805.210561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9201 -2.5423 -1.9770 8.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7329 -102.5359 -107.3971 -12.6118 -14.0077 8.0783

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