GENERAL INFO

Title: 000289021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180827
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: -472.945003058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8366 0.2069 0.0706 2.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5551 -56.3661 -61.0566 -11.8913 -0.1896 0.2314

JOB |

Energies

Energy Value Units
SCF Done: -472.945002768 Eh
Zero-point correction 0.150989 Eh
Thermal correction to Energy 0.161055 Eh
Thermal correction to Enthalpy 0.161999 Eh
Thermal correction to Gibbs Free Energy 0.115795 Eh
Sum of electronic and zero-point Energies -472.794013 Eh
Sum of electronic and thermal Energies -472.783948 Eh
Sum of electronic and thermal Enthalpies -472.783003 Eh
Sum of electronic and thermal Free Energies -472.829208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8389 -0.1842 0.0196 2.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5574 -56.5589 -61.0609 -11.8647 -0.0220 0.0211

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