GENERAL INFO

Title: 000263499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O3
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: -947.219794425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8329 -6.8151 0.0010 6.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8883 -113.5356 -120.7714 55.3787 -0.0030 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -947.219790385 Eh
Zero-point correction 0.257559 Eh
Thermal correction to Energy 0.276876 Eh
Thermal correction to Enthalpy 0.277820 Eh
Thermal correction to Gibbs Free Energy 0.207941 Eh
Sum of electronic and zero-point Energies -946.962231 Eh
Sum of electronic and thermal Energies -946.942915 Eh
Sum of electronic and thermal Enthalpies -946.941971 Eh
Sum of electronic and thermal Free Energies -947.011849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6210 -6.8377 -0.0004 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5364 -117.1374 -120.7715 54.4442 0.0029 -0.0090

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