GENERAL INFO

Title: 000260104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN3O2
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: -713.109613242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1211 -0.0106 -1.2562 2.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2039 -100.8392 -105.1686 -6.3228 -1.4950 0.2841

JOB |

Energies

Energy Value Units
SCF Done: -713.109593877 Eh
Zero-point correction 0.171200 Eh
Thermal correction to Energy 0.184816 Eh
Thermal correction to Enthalpy 0.185760 Eh
Thermal correction to Gibbs Free Energy 0.128514 Eh
Sum of electronic and zero-point Energies -712.938394 Eh
Sum of electronic and thermal Energies -712.924778 Eh
Sum of electronic and thermal Enthalpies -712.923834 Eh
Sum of electronic and thermal Free Energies -712.981080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0359 0.5618 1.2709 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6765 -98.2916 -105.2169 1.9855 0.1529 1.0868

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