GENERAL INFO

Title: 000017514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11657
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: -564.147855538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8218 -4.4118 -0.0164 7.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0482 -76.8532 -64.4770 -6.9280 -0.0256 0.0396

JOB |

Energies

Energy Value Units
SCF Done: -564.147853913 Eh
Zero-point correction 0.144648 Eh
Thermal correction to Energy 0.155294 Eh
Thermal correction to Enthalpy 0.156238 Eh
Thermal correction to Gibbs Free Energy 0.107042 Eh
Sum of electronic and zero-point Energies -564.003205 Eh
Sum of electronic and thermal Energies -563.992560 Eh
Sum of electronic and thermal Enthalpies -563.991616 Eh
Sum of electronic and thermal Free Energies -564.040812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8376 -4.3908 -0.0183 7.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3309 -77.1707 -64.4769 -6.1810 -0.0272 0.0434

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