GENERAL INFO

Title: 000205787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N8O
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: -1171.50925880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9048 -4.1663 -1.9541 4.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4687 -147.0280 -160.2012 45.6215 -7.5545 0.1729

JOB |

Energies

Energy Value Units
SCF Done: -1171.50921982 Eh
Zero-point correction 0.362233 Eh
Thermal correction to Energy 0.387046 Eh
Thermal correction to Enthalpy 0.387991 Eh
Thermal correction to Gibbs Free Energy 0.302538 Eh
Sum of electronic and zero-point Energies -1171.146987 Eh
Sum of electronic and thermal Energies -1171.122173 Eh
Sum of electronic and thermal Enthalpies -1171.121229 Eh
Sum of electronic and thermal Free Energies -1171.206682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9659 -3.8841 2.4190 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8923 -147.9173 -159.3836 -45.1243 -3.6387 -1.6257

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