GENERAL INFO

Title: 000283576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O
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: -488.988521756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6601 4.7869 0.0107 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9726 -41.9700 -62.2307 0.8228 0.0293 -0.0284

JOB |

Energies

Energy Value Units
SCF Done: -488.988523934 Eh
Zero-point correction 0.139627 Eh
Thermal correction to Energy 0.149955 Eh
Thermal correction to Enthalpy 0.150899 Eh
Thermal correction to Gibbs Free Energy 0.103161 Eh
Sum of electronic and zero-point Energies -488.848897 Eh
Sum of electronic and thermal Energies -488.838569 Eh
Sum of electronic and thermal Enthalpies -488.837625 Eh
Sum of electronic and thermal Free Energies -488.885363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9018 -4.6962 0.0204 5.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9801 -42.3979 -62.2311 -0.0868 -0.0309 -0.0050

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