GENERAL INFO

Title: 000219570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O4
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: -1063.88177527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1953 -1.4521 -1.8796 9.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7662 -137.6207 -135.7924 -2.0801 0.1015 9.0012

JOB |

Energies

Energy Value Units
SCF Done: -1063.88171951 Eh
Zero-point correction 0.332760 Eh
Thermal correction to Energy 0.354766 Eh
Thermal correction to Enthalpy 0.355710 Eh
Thermal correction to Gibbs Free Energy 0.278864 Eh
Sum of electronic and zero-point Energies -1063.548960 Eh
Sum of electronic and thermal Energies -1063.526954 Eh
Sum of electronic and thermal Enthalpies -1063.526010 Eh
Sum of electronic and thermal Free Energies -1063.602856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9484 -1.7424 -2.6610 9.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0502 -140.3249 -133.7477 -4.1008 -2.6132 8.1182

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