GENERAL INFO

Title: 000275229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N5O4
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: -1157.36814664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6410 -0.7015 -0.9126 5.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5371 -155.1973 -140.8259 -3.5844 -7.3029 0.8260

JOB |

Energies

Energy Value Units
SCF Done: -1157.36811188 Eh
Zero-point correction 0.359676 Eh
Thermal correction to Energy 0.381751 Eh
Thermal correction to Enthalpy 0.382695 Eh
Thermal correction to Gibbs Free Energy 0.306709 Eh
Sum of electronic and zero-point Energies -1157.008436 Eh
Sum of electronic and thermal Energies -1156.986361 Eh
Sum of electronic and thermal Enthalpies -1156.985417 Eh
Sum of electronic and thermal Free Energies -1157.061403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6580 -0.7220 0.7817 5.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5489 -154.6377 -140.9804 3.7444 -6.7560 -2.4364

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