GENERAL INFO

Title: 000063769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 N 4 O 1
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: -807.369405771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4213 -2.0594 0.6056 5.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3373 -121.3610 -121.3315 7.5123 -0.9404 0.5298

JOB |

Energies

Energy Value Units
SCF Done: -807.369435349 Eh
Zero-point correction 0.197412 Eh
Thermal correction to Energy 0.213083 Eh
Thermal correction to Enthalpy 0.214027 Eh
Thermal correction to Gibbs Free Energy 0.152100 Eh
Sum of electronic and zero-point Energies -807.172023 Eh
Sum of electronic and thermal Energies -807.156353 Eh
Sum of electronic and thermal Enthalpies -807.155408 Eh
Sum of electronic and thermal Free Energies -807.217335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7023 1.2075 -0.1244 5.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0138 -117.6720 -121.1396 -10.7049 0.0566 0.1759

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