GENERAL INFO

Title: 000223567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4O3
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: -1029.39735263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0525 -0.3756 -0.0069 6.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5891 -136.7113 -130.4264 -2.1478 -0.0226 -0.0233

JOB |

Energies

Energy Value Units
SCF Done: -1029.39735264 Eh
Zero-point correction 0.382323 Eh
Thermal correction to Energy 0.406198 Eh
Thermal correction to Enthalpy 0.407142 Eh
Thermal correction to Gibbs Free Energy 0.326240 Eh
Sum of electronic and zero-point Energies -1029.015030 Eh
Sum of electronic and thermal Energies -1028.991155 Eh
Sum of electronic and thermal Enthalpies -1028.990211 Eh
Sum of electronic and thermal Free Energies -1029.071113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0525 -0.3761 0.0009 6.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9051 -136.7013 -130.4263 -2.1362 0.0010 -0.0038

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