GENERAL INFO

Title: 000287049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N7O2
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: -1194.99579891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6864 -4.6870 1.0646 5.0937

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9953 -142.1542 -157.2783 4.4845 -6.9577 -2.7160

JOB |

Energies

Energy Value Units
SCF Done: -1194.99578803 Eh
Zero-point correction 0.419322 Eh
Thermal correction to Energy 0.445013 Eh
Thermal correction to Enthalpy 0.445957 Eh
Thermal correction to Gibbs Free Energy 0.361341 Eh
Sum of electronic and zero-point Energies -1194.576466 Eh
Sum of electronic and thermal Energies -1194.550775 Eh
Sum of electronic and thermal Enthalpies -1194.549831 Eh
Sum of electronic and thermal Free Energies -1194.634447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6653 4.5946 -1.4350 5.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0072 -142.4297 -157.1817 -3.6114 6.7921 -3.7695

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