GENERAL INFO

Title: 000094620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 1
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: -698.816343477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2918 -3.7852 -2.5717 4.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9696 -85.6616 -90.7120 -16.9064 -8.8186 4.3824

JOB |

Energies

Energy Value Units
SCF Done: -698.816348796 Eh
Zero-point correction 0.221423 Eh
Thermal correction to Energy 0.237114 Eh
Thermal correction to Enthalpy 0.238059 Eh
Thermal correction to Gibbs Free Energy 0.176513 Eh
Sum of electronic and zero-point Energies -698.594926 Eh
Sum of electronic and thermal Energies -698.579234 Eh
Sum of electronic and thermal Enthalpies -698.578290 Eh
Sum of electronic and thermal Free Energies -698.639835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3529 -4.5583 -0.0386 4.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4914 -82.4386 -93.2875 -19.6139 -0.1475 0.0401

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