GENERAL INFO

Title: 000241017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O5
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: -1121.77996023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3076 2.8364 -2.9247 4.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3023 -159.0443 -139.2723 8.6592 1.5909 4.5559

JOB |

Energies

Energy Value Units
SCF Done: -1121.77994380 Eh
Zero-point correction 0.324957 Eh
Thermal correction to Energy 0.348220 Eh
Thermal correction to Enthalpy 0.349164 Eh
Thermal correction to Gibbs Free Energy 0.271609 Eh
Sum of electronic and zero-point Energies -1121.454987 Eh
Sum of electronic and thermal Energies -1121.431724 Eh
Sum of electronic and thermal Enthalpies -1121.430779 Eh
Sum of electronic and thermal Free Energies -1121.508335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4784 3.3737 2.0985 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3818 -160.4649 -137.4446 -7.7253 4.0082 -0.1714

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