GENERAL INFO

Title: 000244874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -548.940006493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7945 3.2818 0.8732 7.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5141 -71.3264 -70.9413 2.1720 1.2340 -2.5920

JOB |

Energies

Energy Value Units
SCF Done: -548.939916401 Eh
Zero-point correction 0.161822 Eh
Thermal correction to Energy 0.173061 Eh
Thermal correction to Enthalpy 0.174005 Eh
Thermal correction to Gibbs Free Energy 0.123470 Eh
Sum of electronic and zero-point Energies -548.778094 Eh
Sum of electronic and thermal Energies -548.766855 Eh
Sum of electronic and thermal Enthalpies -548.765911 Eh
Sum of electronic and thermal Free Energies -548.816447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0444 -2.7055 0.8687 7.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0500 -73.8075 -69.0932 -4.5579 -1.3974 -1.1434

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