GENERAL INFO

Title: 000260485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159467
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: -739.824963090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4343 -0.6876 1.4909 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3126 -91.4742 -85.8563 -9.6296 -24.9349 2.0246

JOB |

Energies

Energy Value Units
SCF Done: -739.824969663 Eh
Zero-point correction 0.223007 Eh
Thermal correction to Energy 0.237953 Eh
Thermal correction to Enthalpy 0.238897 Eh
Thermal correction to Gibbs Free Energy 0.177932 Eh
Sum of electronic and zero-point Energies -739.601963 Eh
Sum of electronic and thermal Energies -739.587017 Eh
Sum of electronic and thermal Enthalpies -739.586073 Eh
Sum of electronic and thermal Free Energies -739.647038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4703 0.0237 -1.5407 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3684 -88.4673 -89.1291 18.2446 -19.3472 -3.5041

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