GENERAL INFO

Title: 000296281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O
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: -417.544747277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0840 -0.1927 -4.9690 5.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8836 -66.8841 -50.4395 -0.1722 4.4460 0.3855

JOB |

Energies

Energy Value Units
SCF Done: -417.544742407 Eh
Zero-point correction 0.130497 Eh
Thermal correction to Energy 0.140769 Eh
Thermal correction to Enthalpy 0.141714 Eh
Thermal correction to Gibbs Free Energy 0.093688 Eh
Sum of electronic and zero-point Energies -417.414245 Eh
Sum of electronic and thermal Energies -417.403973 Eh
Sum of electronic and thermal Enthalpies -417.403029 Eh
Sum of electronic and thermal Free Energies -417.451054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9824 0.0043 5.0343 5.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1584 -66.8976 -50.9623 0.0173 5.7407 0.0048

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