GENERAL INFO

Title: 000124693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 4
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: -1063.91140398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2665 -1.7730 -1.4191 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2978 -134.9970 -127.4587 9.0072 -6.4834 6.0679

JOB |

Energies

Energy Value Units
SCF Done: -1063.91136536 Eh
Zero-point correction 0.334649 Eh
Thermal correction to Energy 0.357470 Eh
Thermal correction to Enthalpy 0.358415 Eh
Thermal correction to Gibbs Free Energy 0.280571 Eh
Sum of electronic and zero-point Energies -1063.576717 Eh
Sum of electronic and thermal Energies -1063.553895 Eh
Sum of electronic and thermal Enthalpies -1063.552951 Eh
Sum of electronic and thermal Free Energies -1063.630794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3328 1.7843 -1.3906 2.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3115 -135.5536 -127.8030 8.8210 6.4572 -6.6667

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