GENERAL INFO

Title: 000205785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124563
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: -1171.50024977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2700 0.7427 -1.0479 4.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4666 -150.4236 -138.0173 0.9814 42.3567 5.6712

JOB |

Energies

Energy Value Units
SCF Done: -1171.50024085 Eh
Zero-point correction 0.361703 Eh
Thermal correction to Energy 0.386011 Eh
Thermal correction to Enthalpy 0.386955 Eh
Thermal correction to Gibbs Free Energy 0.303442 Eh
Sum of electronic and zero-point Energies -1171.138538 Eh
Sum of electronic and thermal Energies -1171.114230 Eh
Sum of electronic and thermal Enthalpies -1171.113286 Eh
Sum of electronic and thermal Free Energies -1171.196799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2011 -0.8588 1.2215 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3966 -137.3625 -154.2749 -41.0792 13.7786 3.3849

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