GENERAL INFO

Title: 000280891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176247
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: -417.622889929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9691 -0.8944 -0.0105 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0313 -49.5029 -56.9046 3.0430 0.0357 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -417.622882492 Eh
Zero-point correction 0.134895 Eh
Thermal correction to Energy 0.143421 Eh
Thermal correction to Enthalpy 0.144365 Eh
Thermal correction to Gibbs Free Energy 0.101963 Eh
Sum of electronic and zero-point Energies -417.487988 Eh
Sum of electronic and thermal Energies -417.479462 Eh
Sum of electronic and thermal Enthalpies -417.478517 Eh
Sum of electronic and thermal Free Energies -417.520919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9848 -0.8403 -0.0114 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6988 -49.6539 -56.9046 2.7483 0.0430 0.0153

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