GENERAL INFO

Title: 000291439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrN4O4
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: -1071.87746164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2522 -1.9402 -1.3642 8.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0703 -153.6055 -143.1022 7.6537 2.4014 -0.7388

JOB |

Energies

Energy Value Units
SCF Done: -1071.87739470 Eh
Zero-point correction 0.236601 Eh
Thermal correction to Energy 0.256765 Eh
Thermal correction to Enthalpy 0.257709 Eh
Thermal correction to Gibbs Free Energy 0.183481 Eh
Sum of electronic and zero-point Energies -1071.640794 Eh
Sum of electronic and thermal Energies -1071.620629 Eh
Sum of electronic and thermal Enthalpies -1071.619685 Eh
Sum of electronic and thermal Free Energies -1071.693914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9021 3.0560 -1.3947 8.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7007 -149.0065 -142.6809 9.5449 -1.1904 -1.9233

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