GENERAL INFO

Title: 000222902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O
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: -432.443849048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7573 -0.6373 0.0103 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9237 -53.1008 -53.3082 16.0128 0.0046 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -432.443857550 Eh
Zero-point correction 0.100769 Eh
Thermal correction to Energy 0.108063 Eh
Thermal correction to Enthalpy 0.109007 Eh
Thermal correction to Gibbs Free Energy 0.068756 Eh
Sum of electronic and zero-point Energies -432.343089 Eh
Sum of electronic and thermal Energies -432.335795 Eh
Sum of electronic and thermal Enthalpies -432.334851 Eh
Sum of electronic and thermal Free Energies -432.375101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7757 0.5841 0.0103 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6755 -54.0525 -53.3082 15.8231 -0.0125 -0.0068

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