GENERAL INFO

Title: 000134792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 O 2
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: -755.428809039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9495 0.9401 -0.5261 1.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4350 -93.8631 -91.5919 24.6717 0.8571 2.3577

JOB |

Energies

Energy Value Units
SCF Done: -755.428824393 Eh
Zero-point correction 0.191785 Eh
Thermal correction to Energy 0.205902 Eh
Thermal correction to Enthalpy 0.206847 Eh
Thermal correction to Gibbs Free Energy 0.150108 Eh
Sum of electronic and zero-point Energies -755.237039 Eh
Sum of electronic and thermal Energies -755.222922 Eh
Sum of electronic and thermal Enthalpies -755.221978 Eh
Sum of electronic and thermal Free Energies -755.278716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7695 -1.0277 0.6426 1.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2544 -85.9495 -91.8076 -21.6855 1.2350 1.3869

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