GENERAL INFO

Title: 000248116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrN6O2
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: -1032.34205129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8746 -5.4204 0.0004 7.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2570 -135.8663 -145.9339 -15.0684 0.0016 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1032.34208167 Eh
Zero-point correction 0.262593 Eh
Thermal correction to Energy 0.283871 Eh
Thermal correction to Enthalpy 0.284816 Eh
Thermal correction to Gibbs Free Energy 0.208929 Eh
Sum of electronic and zero-point Energies -1032.079488 Eh
Sum of electronic and thermal Energies -1032.058210 Eh
Sum of electronic and thermal Enthalpies -1032.057266 Eh
Sum of electronic and thermal Free Energies -1032.133152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0659 -6.0513 -0.0004 7.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9799 -127.4161 -145.9328 9.5308 0.0019 0.0014

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