GENERAL INFO

Title: 000270706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N7O2
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: -1192.59707741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6249 -2.4091 0.7792 7.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9889 -144.2148 -138.0001 7.9137 -24.1568 6.6407

JOB |

Energies

Energy Value Units
SCF Done: -1192.59703628 Eh
Zero-point correction 0.373312 Eh
Thermal correction to Energy 0.398303 Eh
Thermal correction to Enthalpy 0.399247 Eh
Thermal correction to Gibbs Free Energy 0.316849 Eh
Sum of electronic and zero-point Energies -1192.223724 Eh
Sum of electronic and thermal Energies -1192.198733 Eh
Sum of electronic and thermal Enthalpies -1192.197789 Eh
Sum of electronic and thermal Free Energies -1192.280187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6383 -0.3703 2.4733 7.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3558 -133.7573 -148.6335 -17.8935 -17.5113 -1.3022

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