GENERAL INFO

Title: 000024405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 4
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: -1157.36081741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5003 -2.7108 0.2570 4.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3822 -142.1976 -145.9035 -19.1851 -4.6761 11.1732

JOB |

Energies

Energy Value Units
SCF Done: -1157.36074645 Eh
Zero-point correction 0.358966 Eh
Thermal correction to Energy 0.381894 Eh
Thermal correction to Enthalpy 0.382838 Eh
Thermal correction to Gibbs Free Energy 0.304627 Eh
Sum of electronic and zero-point Energies -1157.001780 Eh
Sum of electronic and thermal Energies -1156.978853 Eh
Sum of electronic and thermal Enthalpies -1156.977909 Eh
Sum of electronic and thermal Free Energies -1157.056119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2344 -1.8530 2.4013 4.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0000 -155.2509 -135.2187 5.0115 -16.8663 3.1533

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