GENERAL INFO

Title: 000267979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O3
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: -737.274978005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3401 -1.9361 0.9797 2.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9507 -75.7826 -87.2055 6.1022 -2.6365 -1.2966

JOB |

Energies

Energy Value Units
SCF Done: -737.274969248 Eh
Zero-point correction 0.177342 Eh
Thermal correction to Energy 0.189795 Eh
Thermal correction to Enthalpy 0.190739 Eh
Thermal correction to Gibbs Free Energy 0.137218 Eh
Sum of electronic and zero-point Energies -737.097627 Eh
Sum of electronic and thermal Energies -737.085174 Eh
Sum of electronic and thermal Enthalpies -737.084230 Eh
Sum of electronic and thermal Free Energies -737.137752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 2.1748 0.4550 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8803 -76.4154 -87.2872 9.5997 -2.1616 -0.2249

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