GENERAL INFO

Title: 000180026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 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: -564.090526066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5128 1.5746 -0.2903 2.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5288 -50.9952 -64.2366 -16.7139 3.0790 -2.2258

JOB |

Energies

Energy Value Units
SCF Done: -564.090533441 Eh
Zero-point correction 0.143151 Eh
Thermal correction to Energy 0.153813 Eh
Thermal correction to Enthalpy 0.154757 Eh
Thermal correction to Gibbs Free Energy 0.106794 Eh
Sum of electronic and zero-point Energies -563.947383 Eh
Sum of electronic and thermal Energies -563.936721 Eh
Sum of electronic and thermal Enthalpies -563.935776 Eh
Sum of electronic and thermal Free Energies -563.983740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3453 1.7440 0.0042 2.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6871 -53.8364 -64.5974 -18.6248 -0.0072 -0.0123

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