GENERAL INFO

Title: 000147274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 1
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: -472.942379028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2137 0.2845 0.5055 4.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1750 -64.0552 -61.1065 -12.2529 3.9644 -1.1180

JOB |

Energies

Energy Value Units
SCF Done: -472.942379833 Eh
Zero-point correction 0.151787 Eh
Thermal correction to Energy 0.161537 Eh
Thermal correction to Enthalpy 0.162481 Eh
Thermal correction to Gibbs Free Energy 0.117012 Eh
Sum of electronic and zero-point Energies -472.790593 Eh
Sum of electronic and thermal Energies -472.780843 Eh
Sum of electronic and thermal Enthalpies -472.779899 Eh
Sum of electronic and thermal Free Energies -472.825368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1995 -0.2766 0.6169 4.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5869 -64.0720 -61.4444 -12.2831 -2.3921 1.6828

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