GENERAL INFO

Title: 000254621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O
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: -851.109720178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 6.3652 -2.0244 6.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0100 -107.4742 -108.6536 -2.6151 -4.5072 7.6601

JOB |

Energies

Energy Value Units
SCF Done: -851.109719735 Eh
Zero-point correction 0.248716 Eh
Thermal correction to Energy 0.264914 Eh
Thermal correction to Enthalpy 0.265858 Eh
Thermal correction to Gibbs Free Energy 0.203405 Eh
Sum of electronic and zero-point Energies -850.861003 Eh
Sum of electronic and thermal Energies -850.844806 Eh
Sum of electronic and thermal Enthalpies -850.843861 Eh
Sum of electronic and thermal Free Energies -850.906315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3699 6.6425 -0.6149 6.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5552 -112.9799 -103.4753 -0.2866 -5.1034 -4.8802

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