GENERAL INFO

Title: 000206614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N4O3
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: -1139.94866175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0093 -6.5415 -0.2846 7.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5366 -133.2190 -155.2337 -29.1862 -15.1796 -2.1643

JOB |

Energies

Energy Value Units
SCF Done: -1139.94862285 Eh
Zero-point correction 0.333355 Eh
Thermal correction to Energy 0.356291 Eh
Thermal correction to Enthalpy 0.357235 Eh
Thermal correction to Gibbs Free Energy 0.277508 Eh
Sum of electronic and zero-point Energies -1139.615268 Eh
Sum of electronic and thermal Energies -1139.592332 Eh
Sum of electronic and thermal Enthalpies -1139.591388 Eh
Sum of electronic and thermal Free Energies -1139.671115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0276 -6.1884 2.1138 7.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6475 -134.2684 -152.6459 23.5514 -23.9013 -5.1564

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