GENERAL INFO

Title: 000279788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175142
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: -417.600530137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5134 -0.2661 -0.2012 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5057 -57.4492 -50.8069 -8.4109 1.2727 -0.5143

JOB |

Energies

Energy Value Units
SCF Done: -417.600529406 Eh
Zero-point correction 0.136249 Eh
Thermal correction to Energy 0.143577 Eh
Thermal correction to Enthalpy 0.144521 Eh
Thermal correction to Gibbs Free Energy 0.104333 Eh
Sum of electronic and zero-point Energies -417.464280 Eh
Sum of electronic and thermal Energies -417.456952 Eh
Sum of electronic and thermal Enthalpies -417.456008 Eh
Sum of electronic and thermal Free Energies -417.496197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5000 0.3973 0.2177 3.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0771 -58.0532 -50.8246 8.2303 -1.1054 -0.6348

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