GENERAL INFO

Title: 000294642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186080
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: -507.624483087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6244 4.8765 -1.0952 7.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0669 -64.8881 -57.6092 -10.0423 5.1240 -0.1028

JOB |

Energies

Energy Value Units
SCF Done: -507.624489521 Eh
Zero-point correction 0.105632 Eh
Thermal correction to Energy 0.114042 Eh
Thermal correction to Enthalpy 0.114986 Eh
Thermal correction to Gibbs Free Energy 0.071408 Eh
Sum of electronic and zero-point Energies -507.518857 Eh
Sum of electronic and thermal Energies -507.510448 Eh
Sum of electronic and thermal Enthalpies -507.509503 Eh
Sum of electronic and thermal Free Energies -507.553081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6933 -4.9192 0.0076 7.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7829 -62.2352 -58.6442 10.4923 -0.0904 -0.0478

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