GENERAL INFO

Title: 000247139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2
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: -755.561700003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5116 1.1779 -0.8270 2.0872

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7888 -90.6078 -92.3600 -13.9734 0.7630 6.6088

JOB |

Energies

Energy Value Units
SCF Done: -755.561683692 Eh
Zero-point correction 0.196765 Eh
Thermal correction to Energy 0.210722 Eh
Thermal correction to Enthalpy 0.211666 Eh
Thermal correction to Gibbs Free Energy 0.154633 Eh
Sum of electronic and zero-point Energies -755.364918 Eh
Sum of electronic and thermal Energies -755.350962 Eh
Sum of electronic and thermal Enthalpies -755.350018 Eh
Sum of electronic and thermal Free Energies -755.407051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6783 1.0254 -0.6978 2.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1707 -88.1427 -92.6761 -14.3258 1.5840 5.1530

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