GENERAL INFO

Title: 000297986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O3
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: -738.557649685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7232 2.2452 1.0360 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0219 -99.4566 -84.4214 -1.6679 1.6383 -2.3412

JOB |

Energies

Energy Value Units
SCF Done: -738.557650598 Eh
Zero-point correction 0.198133 Eh
Thermal correction to Energy 0.212771 Eh
Thermal correction to Enthalpy 0.213716 Eh
Thermal correction to Gibbs Free Energy 0.152782 Eh
Sum of electronic and zero-point Energies -738.359517 Eh
Sum of electronic and thermal Energies -738.344879 Eh
Sum of electronic and thermal Enthalpies -738.343935 Eh
Sum of electronic and thermal Free Energies -738.404869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 -0.0681 -2.4376 2.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8469 -85.3609 -97.2814 3.6514 2.8139 -4.6097

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