GENERAL INFO

Title: 000271704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N4O4
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: -1103.13272309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1341 2.7741 -1.2584 9.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1802 -143.6615 -139.9139 -0.9665 -2.4110 5.8847

JOB |

Energies

Energy Value Units
SCF Done: -1103.13269118 Eh
Zero-point correction 0.361372 Eh
Thermal correction to Energy 0.385605 Eh
Thermal correction to Enthalpy 0.386549 Eh
Thermal correction to Gibbs Free Energy 0.302999 Eh
Sum of electronic and zero-point Energies -1102.771319 Eh
Sum of electronic and thermal Energies -1102.747087 Eh
Sum of electronic and thermal Enthalpies -1102.746142 Eh
Sum of electronic and thermal Free Energies -1102.829692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3651 -1.6972 -1.4551 9.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3730 -143.7454 -139.6762 1.9747 0.7702 -5.9630

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