GENERAL INFO

Title: 000153792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2
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: -663.298322233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2676 4.4916 -6.1375 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1880 -88.2633 -86.3066 -11.8713 -4.6024 4.3078

JOB |

Energies

Energy Value Units
SCF Done: -663.298329213 Eh
Zero-point correction 0.194834 Eh
Thermal correction to Energy 0.206922 Eh
Thermal correction to Enthalpy 0.207866 Eh
Thermal correction to Gibbs Free Energy 0.155122 Eh
Sum of electronic and zero-point Energies -663.103496 Eh
Sum of electronic and thermal Energies -663.091407 Eh
Sum of electronic and thermal Enthalpies -663.090463 Eh
Sum of electronic and thermal Free Energies -663.143207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 -7.5601 0.7865 7.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0815 -89.5224 -84.0723 -0.7173 12.4783 2.8758

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