GENERAL INFO

Title: 000267093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N4O3
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: -1028.20852686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9174 -0.3550 -0.3110 5.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1711 -133.8842 -129.2934 -2.2907 0.0494 0.4045

JOB |

Energies

Energy Value Units
SCF Done: -1028.20854554 Eh
Zero-point correction 0.363785 Eh
Thermal correction to Energy 0.385650 Eh
Thermal correction to Enthalpy 0.386595 Eh
Thermal correction to Gibbs Free Energy 0.311966 Eh
Sum of electronic and zero-point Energies -1027.844761 Eh
Sum of electronic and thermal Energies -1027.822895 Eh
Sum of electronic and thermal Enthalpies -1027.821951 Eh
Sum of electronic and thermal Free Energies -1027.896579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9169 0.3485 -0.3259 5.9361

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2640 -133.9008 -129.2665 -2.2668 0.0393 -0.2673

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