GENERAL INFO

Title: 000222706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
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: -831.558771521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2470 6.6975 0.0000 9.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2212 -96.9043 -107.7856 -2.4900 0.0074 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -831.558770828 Eh
Zero-point correction 0.204922 Eh
Thermal correction to Energy 0.219845 Eh
Thermal correction to Enthalpy 0.220789 Eh
Thermal correction to Gibbs Free Energy 0.160569 Eh
Sum of electronic and zero-point Energies -831.353848 Eh
Sum of electronic and thermal Energies -831.338926 Eh
Sum of electronic and thermal Enthalpies -831.337981 Eh
Sum of electronic and thermal Free Energies -831.398202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2994 -6.6404 0.0000 9.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1015 -97.0267 -107.7856 3.2289 -0.0075 -0.0036

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