GENERAL INFO

Title: 000260896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2
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: -664.630222953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0833 -5.1929 1.3848 5.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8759 -89.7888 -83.8253 12.3979 -3.3067 -0.2771

JOB |

Energies

Energy Value Units
SCF Done: -664.630256623 Eh
Zero-point correction 0.219908 Eh
Thermal correction to Energy 0.232303 Eh
Thermal correction to Enthalpy 0.233247 Eh
Thermal correction to Gibbs Free Energy 0.181188 Eh
Sum of electronic and zero-point Energies -664.410349 Eh
Sum of electronic and thermal Energies -664.397954 Eh
Sum of electronic and thermal Enthalpies -664.397010 Eh
Sum of electronic and thermal Free Energies -664.449069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9681 -5.0166 1.9887 5.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5256 -90.4882 -84.1537 11.7755 -4.5687 0.9512

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