GENERAL INFO

Title: 000191078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 2
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: -616.968760767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7836 1.3914 -0.1285 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4222 -74.4938 -70.6357 -17.3894 0.3434 0.8521

JOB |

Energies

Energy Value Units
SCF Done: -616.968758140 Eh
Zero-point correction 0.116328 Eh
Thermal correction to Energy 0.125735 Eh
Thermal correction to Enthalpy 0.126679 Eh
Thermal correction to Gibbs Free Energy 0.082038 Eh
Sum of electronic and zero-point Energies -616.852430 Eh
Sum of electronic and thermal Energies -616.843024 Eh
Sum of electronic and thermal Enthalpies -616.842079 Eh
Sum of electronic and thermal Free Energies -616.886720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7242 1.4289 0.0071 1.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1520 -76.0134 -70.5729 16.4831 0.0113 -0.0069

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