GENERAL INFO

Title: 000296796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O4
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: -1214.88745336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9835 1.5998 -0.0502 9.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1243 -149.8244 -154.9589 -3.8595 1.0776 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -1214.88746138 Eh
Zero-point correction 0.334338 Eh
Thermal correction to Energy 0.358409 Eh
Thermal correction to Enthalpy 0.359353 Eh
Thermal correction to Gibbs Free Energy 0.277410 Eh
Sum of electronic and zero-point Energies -1214.553123 Eh
Sum of electronic and thermal Energies -1214.529052 Eh
Sum of electronic and thermal Enthalpies -1214.528108 Eh
Sum of electronic and thermal Free Energies -1214.610051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0078 -1.4211 -0.3112 9.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3856 -149.6733 -154.9198 -5.5754 0.4420 -0.2289

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