GENERAL INFO

Title: 000296011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrN3O2
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: -676.221150317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 4.2595 0.4950 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2915 -92.1628 -104.1173 14.2176 7.7666 2.0533

JOB |

Energies

Energy Value Units
SCF Done: -676.221130802 Eh
Zero-point correction 0.182185 Eh
Thermal correction to Energy 0.198034 Eh
Thermal correction to Enthalpy 0.198978 Eh
Thermal correction to Gibbs Free Energy 0.135677 Eh
Sum of electronic and zero-point Energies -676.038946 Eh
Sum of electronic and thermal Energies -676.023097 Eh
Sum of electronic and thermal Enthalpies -676.022153 Eh
Sum of electronic and thermal Free Energies -676.085454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 -4.0960 -0.8103 4.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7627 -85.7330 -102.5319 -20.4086 -9.8568 6.4764

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