GENERAL INFO

Title: 000286747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185335
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: -737.318308284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7459 1.9032 -0.4639 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9842 -84.2972 -87.3666 24.9736 -0.7467 0.2750

JOB |

Energies

Energy Value Units
SCF Done: -737.318306076 Eh
Zero-point correction 0.178466 Eh
Thermal correction to Energy 0.191068 Eh
Thermal correction to Enthalpy 0.192012 Eh
Thermal correction to Gibbs Free Energy 0.138262 Eh
Sum of electronic and zero-point Energies -737.139841 Eh
Sum of electronic and thermal Energies -737.127238 Eh
Sum of electronic and thermal Enthalpies -737.126294 Eh
Sum of electronic and thermal Free Energies -737.180044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7626 -1.8513 0.4682 6.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0635 -84.9076 -87.3558 -24.6672 1.0131 0.2899

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