GENERAL INFO

Title: 000284932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O3
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: -742.174247514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4421 -1.4928 1.3246 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9843 -99.5994 -88.5673 2.4939 6.6589 7.7241

JOB |

Energies

Energy Value Units
SCF Done: -742.174246799 Eh
Zero-point correction 0.268119 Eh
Thermal correction to Energy 0.283635 Eh
Thermal correction to Enthalpy 0.284579 Eh
Thermal correction to Gibbs Free Energy 0.223165 Eh
Sum of electronic and zero-point Energies -741.906128 Eh
Sum of electronic and thermal Energies -741.890612 Eh
Sum of electronic and thermal Enthalpies -741.889668 Eh
Sum of electronic and thermal Free Energies -741.951082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2438 2.1054 0.2880 2.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7903 -100.8673 -87.4739 4.8022 -5.4870 -5.8636

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