GENERAL INFO

Title: 000093208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59446
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: -564.058192783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4482 7.3878 -0.1754 9.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6726 -65.6421 -64.9446 3.5220 -0.0579 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -564.058197705 Eh
Zero-point correction 0.140644 Eh
Thermal correction to Energy 0.152752 Eh
Thermal correction to Enthalpy 0.153696 Eh
Thermal correction to Gibbs Free Energy 0.100799 Eh
Sum of electronic and zero-point Energies -563.917554 Eh
Sum of electronic and thermal Energies -563.905446 Eh
Sum of electronic and thermal Enthalpies -563.904502 Eh
Sum of electronic and thermal Free Energies -563.957399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6799 -7.2132 0.0073 9.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4390 -66.0926 -64.9420 2.1952 -0.0123 -0.0057

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