GENERAL INFO

Title: 000284752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179664
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: -507.574698032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5136 -5.0187 0.0105 5.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6739 -59.8729 -58.5463 -0.5385 -0.0600 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -507.574691320 Eh
Zero-point correction 0.105472 Eh
Thermal correction to Energy 0.113574 Eh
Thermal correction to Enthalpy 0.114518 Eh
Thermal correction to Gibbs Free Energy 0.072242 Eh
Sum of electronic and zero-point Energies -507.469219 Eh
Sum of electronic and thermal Energies -507.461117 Eh
Sum of electronic and thermal Enthalpies -507.460173 Eh
Sum of electronic and thermal Free Energies -507.502449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5603 5.0137 0.0143 5.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7314 -59.7736 -58.5462 -0.7827 0.0595 0.0094

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