GENERAL INFO

Title: 000263400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O6
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: -1365.21682913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6715 -4.5922 -0.6129 8.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9621 -157.5250 -170.1436 -1.7600 12.9154 -6.6013

JOB |

Energies

Energy Value Units
SCF Done: -1365.21683118 Eh
Zero-point correction 0.343686 Eh
Thermal correction to Energy 0.369692 Eh
Thermal correction to Enthalpy 0.370636 Eh
Thermal correction to Gibbs Free Energy 0.281307 Eh
Sum of electronic and zero-point Energies -1364.873145 Eh
Sum of electronic and thermal Energies -1364.847140 Eh
Sum of electronic and thermal Enthalpies -1364.846195 Eh
Sum of electronic and thermal Free Energies -1364.935524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2894 5.0684 1.2223 8.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7091 -156.7988 -168.1391 3.2754 -10.4119 -6.2205

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