GENERAL INFO

Title: 000220394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O3
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: -1101.79336075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2994 -3.9768 -0.0652 9.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4269 -151.3412 -137.9392 -19.8406 -32.2116 -13.3569

JOB |

Energies

Energy Value Units
SCF Done: -1101.79331147 Eh
Zero-point correction 0.326627 Eh
Thermal correction to Energy 0.348432 Eh
Thermal correction to Enthalpy 0.349376 Eh
Thermal correction to Gibbs Free Energy 0.271564 Eh
Sum of electronic and zero-point Energies -1101.466685 Eh
Sum of electronic and thermal Energies -1101.444879 Eh
Sum of electronic and thermal Enthalpies -1101.443935 Eh
Sum of electronic and thermal Free Energies -1101.521747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1778 5.6419 1.1601 9.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8079 -146.1410 -133.8287 -22.9442 28.4801 2.7261

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