GENERAL INFO

Title: 000263496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162398
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: -946.074145582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0227 3.1462 -6.2548 8.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3526 -119.4944 -116.7210 -17.1262 31.7217 -0.1175

JOB |

Energies

Energy Value Units
SCF Done: -946.074184447 Eh
Zero-point correction 0.237426 Eh
Thermal correction to Energy 0.255287 Eh
Thermal correction to Enthalpy 0.256231 Eh
Thermal correction to Gibbs Free Energy 0.189200 Eh
Sum of electronic and zero-point Energies -945.836758 Eh
Sum of electronic and thermal Energies -945.818898 Eh
Sum of electronic and thermal Enthalpies -945.817954 Eh
Sum of electronic and thermal Free Energies -945.884984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8304 6.4709 0.0310 8.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5933 -102.1928 -119.0403 -27.0376 -0.5816 -0.0187

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