GENERAL INFO

Title: 000288295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O2
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: -871.994458583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2928 2.7683 -0.9735 8.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2643 -115.3701 -107.8917 14.1727 1.7273 -2.1561

JOB |

Energies

Energy Value Units
SCF Done: -871.994511034 Eh
Zero-point correction 0.258500 Eh
Thermal correction to Energy 0.273170 Eh
Thermal correction to Enthalpy 0.274114 Eh
Thermal correction to Gibbs Free Energy 0.215818 Eh
Sum of electronic and zero-point Energies -871.736011 Eh
Sum of electronic and thermal Energies -871.721341 Eh
Sum of electronic and thermal Enthalpies -871.720397 Eh
Sum of electronic and thermal Free Energies -871.778693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3802 -2.5800 -0.7031 8.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3991 -116.1695 -107.8536 14.4599 -0.6929 1.0771

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