GENERAL INFO

Title: 000252134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN6O
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: -841.906018396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0869 -0.5072 -1.2977 7.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5188 -100.8634 -123.9128 3.8036 -1.8867 -0.4523

JOB |

Energies

Energy Value Units
SCF Done: -841.906015194 Eh
Zero-point correction 0.222146 Eh
Thermal correction to Energy 0.239173 Eh
Thermal correction to Enthalpy 0.240117 Eh
Thermal correction to Gibbs Free Energy 0.176148 Eh
Sum of electronic and zero-point Energies -841.683870 Eh
Sum of electronic and thermal Energies -841.666842 Eh
Sum of electronic and thermal Enthalpies -841.665898 Eh
Sum of electronic and thermal Free Energies -841.729867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0980 1.2087 0.5680 7.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3918 -101.7028 -124.1988 -3.3278 1.1300 -1.1629

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