GENERAL INFO

Title: 000222242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130081
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: -488.969941869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 -1.3739 0.2705 1.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1971 -44.0996 -60.5343 12.4780 -2.7614 2.6248

JOB |

Energies

Energy Value Units
SCF Done: -488.969934206 Eh
Zero-point correction 0.140420 Eh
Thermal correction to Energy 0.150331 Eh
Thermal correction to Enthalpy 0.151275 Eh
Thermal correction to Gibbs Free Energy 0.105380 Eh
Sum of electronic and zero-point Energies -488.829514 Eh
Sum of electronic and thermal Energies -488.819604 Eh
Sum of electronic and thermal Enthalpies -488.818659 Eh
Sum of electronic and thermal Free Energies -488.864555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2257 1.3779 0.2348 1.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9268 -53.6628 -60.2636 16.0088 1.4286 -3.1936

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