GENERAL INFO

Title: 000267681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.328110380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0575 -0.7381 -0.0177 1.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1672 -70.6240 -76.4225 19.4194 0.3710 0.1736

JOB |

Energies

Energy Value Units
SCF Done: -604.328103462 Eh
Zero-point correction 0.179456 Eh
Thermal correction to Energy 0.191239 Eh
Thermal correction to Enthalpy 0.192183 Eh
Thermal correction to Gibbs Free Energy 0.141261 Eh
Sum of electronic and zero-point Energies -604.148648 Eh
Sum of electronic and thermal Energies -604.136865 Eh
Sum of electronic and thermal Enthalpies -604.135921 Eh
Sum of electronic and thermal Free Energies -604.186843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0971 0.6789 -0.0003 1.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7795 -72.8616 -76.4280 -20.2380 0.0080 -0.0153

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