GENERAL INFO

Title: 000295812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrN3O3
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: -904.799133208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2005 -5.7784 -1.9541 6.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1929 -155.4591 -124.5749 14.4453 -2.8433 -7.4329

JOB |

Energies

Energy Value Units
SCF Done: -904.799120598 Eh
Zero-point correction 0.234277 Eh
Thermal correction to Energy 0.252807 Eh
Thermal correction to Enthalpy 0.253751 Eh
Thermal correction to Gibbs Free Energy 0.184561 Eh
Sum of electronic and zero-point Energies -904.564844 Eh
Sum of electronic and thermal Energies -904.546314 Eh
Sum of electronic and thermal Enthalpies -904.545369 Eh
Sum of electronic and thermal Free Energies -904.614560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7631 -5.1016 2.8977 6.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0342 -152.9960 -126.4936 -23.8893 0.4857 12.6390

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