GENERAL INFO

Title: 000214631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127896
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: -831.621939682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4157 1.5030 0.0054 1.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6449 -117.2368 -104.7173 -17.0454 0.0080 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -831.621939250 Eh
Zero-point correction 0.204244 Eh
Thermal correction to Energy 0.219556 Eh
Thermal correction to Enthalpy 0.220500 Eh
Thermal correction to Gibbs Free Energy 0.160006 Eh
Sum of electronic and zero-point Energies -831.417695 Eh
Sum of electronic and thermal Energies -831.402383 Eh
Sum of electronic and thermal Enthalpies -831.401439 Eh
Sum of electronic and thermal Free Energies -831.461933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 -1.5055 0.0083 1.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4065 -117.4552 -104.7160 16.6906 -0.0071 -0.0072

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