GENERAL INFO

Title: 000246914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N5O
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: -541.763745152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1893 -1.3659 0.0040 1.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7080 -80.0861 -62.6560 8.5947 -0.0774 0.0553

JOB |

Energies

Energy Value Units
SCF Done: -541.763762168 Eh
Zero-point correction 0.108883 Eh
Thermal correction to Energy 0.117769 Eh
Thermal correction to Enthalpy 0.118713 Eh
Thermal correction to Gibbs Free Energy 0.074809 Eh
Sum of electronic and zero-point Energies -541.654879 Eh
Sum of electronic and thermal Energies -541.645993 Eh
Sum of electronic and thermal Enthalpies -541.645049 Eh
Sum of electronic and thermal Free Energies -541.688954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0241 1.4938 0.0005 1.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1627 -81.7879 -62.6562 5.4302 0.0006 0.0007

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