GENERAL INFO

Title: 000288258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrN4O2
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: -960.849974381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6060 -2.2654 0.1292 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0622 -156.7889 -139.0587 -5.7489 -0.7602 2.4570

JOB |

Energies

Energy Value Units
SCF Done: -960.849991713 Eh
Zero-point correction 0.249502 Eh
Thermal correction to Energy 0.272080 Eh
Thermal correction to Enthalpy 0.273024 Eh
Thermal correction to Gibbs Free Energy 0.197000 Eh
Sum of electronic and zero-point Energies -960.600490 Eh
Sum of electronic and thermal Energies -960.577912 Eh
Sum of electronic and thermal Enthalpies -960.576968 Eh
Sum of electronic and thermal Free Energies -960.652991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1101 3.5269 -0.0714 7.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1567 -152.7413 -138.9374 7.1158 0.6647 2.0932

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