GENERAL INFO

Title: 000202122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5 O 3
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: -1083.47184054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9860 1.0200 -0.3990 2.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3191 -141.4317 -136.0342 7.0593 1.1384 -2.2639

JOB |

Energies

Energy Value Units
SCF Done: -1083.47182785 Eh
Zero-point correction 0.379673 Eh
Thermal correction to Energy 0.401524 Eh
Thermal correction to Enthalpy 0.402468 Eh
Thermal correction to Gibbs Free Energy 0.328229 Eh
Sum of electronic and zero-point Energies -1083.092155 Eh
Sum of electronic and thermal Energies -1083.070304 Eh
Sum of electronic and thermal Enthalpies -1083.069360 Eh
Sum of electronic and thermal Free Energies -1083.143599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9908 -1.0427 -0.3070 2.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6384 -141.0512 -136.3579 6.9683 -1.7177 2.7394

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