GENERAL INFO

Title: 000261884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O
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: -472.901955003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6679 -1.0174 0.0107 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1714 -57.8390 -60.7300 1.6185 -0.0177 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -472.901946701 Eh
Zero-point correction 0.151116 Eh
Thermal correction to Energy 0.160858 Eh
Thermal correction to Enthalpy 0.161802 Eh
Thermal correction to Gibbs Free Energy 0.114919 Eh
Sum of electronic and zero-point Energies -472.750831 Eh
Sum of electronic and thermal Energies -472.741089 Eh
Sum of electronic and thermal Enthalpies -472.740145 Eh
Sum of electronic and thermal Free Energies -472.787028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5814 -1.2900 0.0089 3.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4012 -58.1825 -60.7302 0.9194 -0.0071 0.0213

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