GENERAL INFO

Title: 000239043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N6O2
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: -673.394609120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4893 2.2674 0.5797 9.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5546 -62.0873 -73.7533 -11.8019 -3.5723 5.8513

JOB |

Energies

Energy Value Units
SCF Done: -673.394636505 Eh
Zero-point correction 0.153002 Eh
Thermal correction to Energy 0.165581 Eh
Thermal correction to Enthalpy 0.166525 Eh
Thermal correction to Gibbs Free Energy 0.113044 Eh
Sum of electronic and zero-point Energies -673.241634 Eh
Sum of electronic and thermal Energies -673.229055 Eh
Sum of electronic and thermal Enthalpies -673.228111 Eh
Sum of electronic and thermal Free Energies -673.281593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0950 5.4240 0.7644 9.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8994 -69.6859 -76.1896 14.5432 0.3687 -3.9211

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