GENERAL INFO

Title: 000254748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3
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: -739.780221383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6526 -1.5047 0.1917 6.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9283 -97.3556 -88.7034 -5.1961 -0.7490 -1.9506

JOB |

Energies

Energy Value Units
SCF Done: -739.780217186 Eh
Zero-point correction 0.220185 Eh
Thermal correction to Energy 0.235930 Eh
Thermal correction to Enthalpy 0.236874 Eh
Thermal correction to Gibbs Free Energy 0.175782 Eh
Sum of electronic and zero-point Energies -739.560032 Eh
Sum of electronic and thermal Energies -739.544287 Eh
Sum of electronic and thermal Enthalpies -739.543343 Eh
Sum of electronic and thermal Free Energies -739.604435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6584 1.4114 0.4804 6.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0252 -98.1017 -88.2263 -4.3140 -0.7946 0.4227

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