GENERAL INFO

Title: 000290414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O3
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: -740.936304350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5264 2.7043 -8.5932 10.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4758 -82.6774 -99.7466 -3.3786 6.6762 -0.4605

JOB |

Energies

Energy Value Units
SCF Done: -740.936285094 Eh
Zero-point correction 0.243931 Eh
Thermal correction to Energy 0.258881 Eh
Thermal correction to Enthalpy 0.259825 Eh
Thermal correction to Gibbs Free Energy 0.201341 Eh
Sum of electronic and zero-point Energies -740.692354 Eh
Sum of electronic and thermal Energies -740.677404 Eh
Sum of electronic and thermal Enthalpies -740.676460 Eh
Sum of electronic and thermal Free Energies -740.734945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3258 -8.4706 1.2383 10.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5799 -99.1871 -84.5684 -9.1481 3.7604 1.2521

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