GENERAL INFO

Title: 000149952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 4 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: -1177.33772354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9535 -3.7858 1.0606 7.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0998 -131.5536 -153.1917 16.4413 38.8987 4.5935

JOB |

Energies

Energy Value Units
SCF Done: -1177.33771922 Eh
Zero-point correction 0.346580 Eh
Thermal correction to Energy 0.371909 Eh
Thermal correction to Enthalpy 0.372853 Eh
Thermal correction to Gibbs Free Energy 0.285524 Eh
Sum of electronic and zero-point Energies -1176.991140 Eh
Sum of electronic and thermal Energies -1176.965810 Eh
Sum of electronic and thermal Enthalpies -1176.964866 Eh
Sum of electronic and thermal Free Energies -1177.052196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3756 -2.9420 1.2653 7.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5933 -134.6962 -150.9168 14.6646 39.5706 -1.7622

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