GENERAL INFO

Title: 000005219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -603.179287800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2862 -0.3868 1.1148 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9653 -65.4195 -74.0509 2.8523 -5.3347 4.0742

JOB |

Energies

Energy Value Units
SCF Done: -603.179272413 Eh
Zero-point correction 0.170183 Eh
Thermal correction to Energy 0.180931 Eh
Thermal correction to Enthalpy 0.181875 Eh
Thermal correction to Gibbs Free Energy 0.132188 Eh
Sum of electronic and zero-point Energies -603.009089 Eh
Sum of electronic and thermal Energies -602.998341 Eh
Sum of electronic and thermal Enthalpies -602.997397 Eh
Sum of electronic and thermal Free Energies -603.047085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2902 0.2978 -1.1304 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7469 -64.4178 -74.9605 1.3788 -5.8941 2.6630

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