GENERAL INFO

Title: 000161606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 5
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: -1232.49382797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2618 -2.5949 -0.4102 2.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9502 -142.1021 -149.1984 -21.4744 2.0954 11.1949

JOB |

Energies

Energy Value Units
SCF Done: -1232.49387050 Eh
Zero-point correction 0.363594 Eh
Thermal correction to Energy 0.388505 Eh
Thermal correction to Enthalpy 0.389449 Eh
Thermal correction to Gibbs Free Energy 0.304312 Eh
Sum of electronic and zero-point Energies -1232.130276 Eh
Sum of electronic and thermal Energies -1232.105365 Eh
Sum of electronic and thermal Enthalpies -1232.104421 Eh
Sum of electronic and thermal Free Energies -1232.189559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1666 -1.1380 2.4164 2.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8378 -158.3866 -133.8653 14.2249 -17.1526 1.8150

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