GENERAL INFO

Title: 000283468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrN3O4
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: -904.975830833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7299 -3.9439 2.2188 5.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9209 -117.5549 -123.6287 -16.0326 7.7331 3.5340

JOB |

Energies

Energy Value Units
SCF Done: -904.975777488 Eh
Zero-point correction 0.250571 Eh
Thermal correction to Energy 0.268781 Eh
Thermal correction to Enthalpy 0.269725 Eh
Thermal correction to Gibbs Free Energy 0.202235 Eh
Sum of electronic and zero-point Energies -904.725207 Eh
Sum of electronic and thermal Energies -904.706997 Eh
Sum of electronic and thermal Enthalpies -904.706052 Eh
Sum of electronic and thermal Free Energies -904.773542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8324 4.4584 0.1623 5.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3426 -116.4913 -119.4490 15.6118 1.3733 2.4849

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