GENERAL INFO

Title: 000250381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O3
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: -945.932340426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9891 2.7010 -1.6598 11.4373

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5416 -112.0223 -116.4483 1.1319 -1.2225 -4.7232

JOB |

Energies

Energy Value Units
SCF Done: -945.932323300 Eh
Zero-point correction 0.236133 Eh
Thermal correction to Energy 0.253751 Eh
Thermal correction to Enthalpy 0.254695 Eh
Thermal correction to Gibbs Free Energy 0.188006 Eh
Sum of electronic and zero-point Energies -945.696190 Eh
Sum of electronic and thermal Energies -945.678572 Eh
Sum of electronic and thermal Enthalpies -945.677628 Eh
Sum of electronic and thermal Free Energies -945.744318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9345 -3.3556 -0.0088 11.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3213 -108.9940 -119.4575 1.9816 0.2246 -0.0604

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