GENERAL INFO

Title: 000072687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 6 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: -673.460506947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4902 -1.3539 -0.8380 1.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2589 -64.8311 -72.0929 2.0036 3.9681 -7.4195

JOB |

Energies

Energy Value Units
SCF Done: -673.460543814 Eh
Zero-point correction 0.155937 Eh
Thermal correction to Energy 0.168420 Eh
Thermal correction to Enthalpy 0.169364 Eh
Thermal correction to Gibbs Free Energy 0.117018 Eh
Sum of electronic and zero-point Energies -673.304606 Eh
Sum of electronic and thermal Energies -673.292124 Eh
Sum of electronic and thermal Enthalpies -673.291180 Eh
Sum of electronic and thermal Free Energies -673.343525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4965 1.0726 1.1740 1.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4580 -61.8413 -75.3954 -2.9194 -3.3365 -4.3704

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