GENERAL INFO

Title: 000247622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N8O5
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: -1511.45030093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0395 -2.8587 0.1025 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.7575 -187.0619 -175.7426 0.9429 12.1007 0.3942

JOB |

Energies

Energy Value Units
SCF Done: -1511.45041414 Eh
Zero-point correction 0.408377 Eh
Thermal correction to Energy 0.438958 Eh
Thermal correction to Enthalpy 0.439902 Eh
Thermal correction to Gibbs Free Energy 0.344103 Eh
Sum of electronic and zero-point Energies -1511.042037 Eh
Sum of electronic and thermal Energies -1511.011457 Eh
Sum of electronic and thermal Enthalpies -1511.010512 Eh
Sum of electronic and thermal Free Energies -1511.106311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -2.8608 0.0193 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6564 -186.0433 -173.8316 -0.0356 6.8275 -0.0570

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