GENERAL INFO

Title: 000241318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146630
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: -1101.79103817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -1.9820 7.9995 8.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9144 -144.5594 -128.8046 -9.2822 -1.8357 -4.6298

JOB |

Energies

Energy Value Units
SCF Done: -1101.79105555 Eh
Zero-point correction 0.324618 Eh
Thermal correction to Energy 0.347759 Eh
Thermal correction to Enthalpy 0.348703 Eh
Thermal correction to Gibbs Free Energy 0.268777 Eh
Sum of electronic and zero-point Energies -1101.466437 Eh
Sum of electronic and thermal Energies -1101.443296 Eh
Sum of electronic and thermal Enthalpies -1101.442352 Eh
Sum of electronic and thermal Free Energies -1101.522278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 8.2416 0.0110 8.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8049 -125.7546 -146.9173 -0.0216 2.7308 -0.0221

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