GENERAL INFO

Title: 000270705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N7O3
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: -1267.72249932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3527 0.6983 1.6291 5.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2676 -163.0839 -154.0239 -12.0251 -26.7519 10.8166

JOB |

Energies

Energy Value Units
SCF Done: -1267.72243837 Eh
Zero-point correction 0.377310 Eh
Thermal correction to Energy 0.403490 Eh
Thermal correction to Enthalpy 0.404434 Eh
Thermal correction to Gibbs Free Energy 0.319254 Eh
Sum of electronic and zero-point Energies -1267.345128 Eh
Sum of electronic and thermal Energies -1267.318948 Eh
Sum of electronic and thermal Enthalpies -1267.318004 Eh
Sum of electronic and thermal Free Energies -1267.403185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3430 -1.7737 -0.3087 5.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1057 -148.1636 -168.3160 -29.1872 -5.7994 7.0544

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