GENERAL INFO

Title: 000164444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1195.44773856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0619 -1.9463 -0.3956 2.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5335 -127.1135 -152.5779 2.1722 -0.7506 -3.9796

JOB |

Energies

Energy Value Units
SCF Done: -1195.44764258 Eh
Zero-point correction 0.366743 Eh
Thermal correction to Energy 0.390836 Eh
Thermal correction to Enthalpy 0.391781 Eh
Thermal correction to Gibbs Free Energy 0.307391 Eh
Sum of electronic and zero-point Energies -1195.080899 Eh
Sum of electronic and thermal Energies -1195.056806 Eh
Sum of electronic and thermal Enthalpies -1195.055862 Eh
Sum of electronic and thermal Free Energies -1195.140251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0431 1.9800 0.2524 2.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2795 -128.0398 -151.9367 -2.4969 1.1695 -5.6038

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