GENERAL INFO

Title: 000219837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O2
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: -1136.03463995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8078 1.0264 0.7054 11.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4828 -139.3063 -146.0476 6.5073 -0.8805 1.8588

JOB |

Energies

Energy Value Units
SCF Done: -1136.03453966 Eh
Zero-point correction 0.336129 Eh
Thermal correction to Energy 0.355639 Eh
Thermal correction to Enthalpy 0.356583 Eh
Thermal correction to Gibbs Free Energy 0.286845 Eh
Sum of electronic and zero-point Energies -1135.698410 Eh
Sum of electronic and thermal Energies -1135.678900 Eh
Sum of electronic and thermal Enthalpies -1135.677956 Eh
Sum of electronic and thermal Free Energies -1135.747695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8037 -1.2313 -0.3741 11.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0109 -138.8102 -146.3861 -5.8993 1.7198 0.7865

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