GENERAL INFO

Title: 000243467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147674
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: -1215.01255675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8203 -138.5626 -156.3746 -32.2621 6.7438 -3.7257

JOB |

Energies

Energy Value Units
SCF Done: -1215.01253629 Eh
Zero-point correction 0.335147 Eh
Thermal correction to Energy 0.359799 Eh
Thermal correction to Enthalpy 0.360743 Eh
Thermal correction to Gibbs Free Energy 0.277122 Eh
Sum of electronic and zero-point Energies -1214.677389 Eh
Sum of electronic and thermal Energies -1214.652737 Eh
Sum of electronic and thermal Enthalpies -1214.651793 Eh
Sum of electronic and thermal Free Energies -1214.735414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2663 -140.3634 -157.1234 29.3343 0.0239 -0.0188

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