GENERAL INFO

Title: 000247328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O2
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: -507.623579271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0274 -2.7206 0.0765 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6144 -56.3279 -58.6747 -9.8448 0.1204 0.2450

JOB |

Energies

Energy Value Units
SCF Done: -507.623575615 Eh
Zero-point correction 0.105139 Eh
Thermal correction to Energy 0.113638 Eh
Thermal correction to Enthalpy 0.114582 Eh
Thermal correction to Gibbs Free Energy 0.071191 Eh
Sum of electronic and zero-point Energies -507.518436 Eh
Sum of electronic and thermal Energies -507.509938 Eh
Sum of electronic and thermal Enthalpies -507.508993 Eh
Sum of electronic and thermal Free Energies -507.552385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2040 -2.5807 0.0184 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0541 -57.9723 -58.6543 9.0685 -0.0392 -0.0540

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