GENERAL INFO

Title: 000250939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155424
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: -841.816125941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3366 -3.8519 1.0917 5.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0196 -111.6400 -123.4064 8.1813 -2.3612 -3.3008

JOB |

Energies

Energy Value Units
SCF Done: -841.816147327 Eh
Zero-point correction 0.219356 Eh
Thermal correction to Energy 0.236820 Eh
Thermal correction to Enthalpy 0.237765 Eh
Thermal correction to Gibbs Free Energy 0.171645 Eh
Sum of electronic and zero-point Energies -841.596791 Eh
Sum of electronic and thermal Energies -841.579327 Eh
Sum of electronic and thermal Enthalpies -841.578383 Eh
Sum of electronic and thermal Free Energies -841.644502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2085 4.1382 0.0054 5.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8353 -110.8466 -124.2736 -12.4950 0.0170 -0.0319

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