GENERAL INFO

Title: 000053659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 3
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: -988.881255828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4640 -6.6936 -0.5774 8.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8792 -119.9829 -124.2880 -5.3941 0.7448 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -988.881213407 Eh
Zero-point correction 0.329202 Eh
Thermal correction to Energy 0.352272 Eh
Thermal correction to Enthalpy 0.353217 Eh
Thermal correction to Gibbs Free Energy 0.272729 Eh
Sum of electronic and zero-point Energies -988.552012 Eh
Sum of electronic and thermal Energies -988.528941 Eh
Sum of electronic and thermal Enthalpies -988.527997 Eh
Sum of electronic and thermal Free Energies -988.608485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4673 6.6452 0.9753 8.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5609 -120.1173 -124.2297 -4.8516 -2.4358 0.3891

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