GENERAL INFO

Title: 000230003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141171
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: -739.774548826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4576 -1.0219 -0.5703 6.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9862 -100.9352 -87.7143 -21.1199 4.0107 -1.5025

JOB |

Energies

Energy Value Units
SCF Done: -739.774549839 Eh
Zero-point correction 0.218915 Eh
Thermal correction to Energy 0.235585 Eh
Thermal correction to Enthalpy 0.236529 Eh
Thermal correction to Gibbs Free Energy 0.171443 Eh
Sum of electronic and zero-point Energies -739.555634 Eh
Sum of electronic and thermal Energies -739.538965 Eh
Sum of electronic and thermal Enthalpies -739.538021 Eh
Sum of electronic and thermal Free Energies -739.603106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3837 -1.4191 -0.5520 6.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6789 -103.4473 -87.3698 -20.5409 6.0450 -0.1688

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