GENERAL INFO

Title: 000015111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -696.478457228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 2.8152 -0.0004 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6577 -80.2246 -82.1682 4.5443 0.0004 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -696.478458176 Eh
Zero-point correction 0.179894 Eh
Thermal correction to Energy 0.191576 Eh
Thermal correction to Enthalpy 0.192521 Eh
Thermal correction to Gibbs Free Energy 0.141659 Eh
Sum of electronic and zero-point Energies -696.298564 Eh
Sum of electronic and thermal Energies -696.286882 Eh
Sum of electronic and thermal Enthalpies -696.285938 Eh
Sum of electronic and thermal Free Energies -696.336799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2631 2.8053 -0.0003 3.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9406 -80.4536 -82.1681 -4.9761 0.0017 0.0011

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