GENERAL INFO

Title: 000274785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N4O5
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: -1292.65936837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1606 -5.6794 0.5362 7.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1836 -185.0156 -155.5149 -11.2798 1.5066 -14.0753

JOB |

Energies

Energy Value Units
SCF Done: -1292.65928071 Eh
Zero-point correction 0.387720 Eh
Thermal correction to Energy 0.414398 Eh
Thermal correction to Enthalpy 0.415342 Eh
Thermal correction to Gibbs Free Energy 0.323783 Eh
Sum of electronic and zero-point Energies -1292.271561 Eh
Sum of electronic and thermal Energies -1292.244883 Eh
Sum of electronic and thermal Enthalpies -1292.243939 Eh
Sum of electronic and thermal Free Energies -1292.335498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3157 -6.7642 -1.5349 7.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2606 -174.5871 -151.1767 17.4724 1.0417 8.5729

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