GENERAL INFO

Title: 000175538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 3
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: -678.368201603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4755 -4.3820 -2.5926 7.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6012 -75.3287 -78.8931 8.2013 -0.6049 4.9142

JOB |

Energies

Energy Value Units
SCF Done: -678.368203914 Eh
Zero-point correction 0.174936 Eh
Thermal correction to Energy 0.187765 Eh
Thermal correction to Enthalpy 0.188709 Eh
Thermal correction to Gibbs Free Energy 0.134804 Eh
Sum of electronic and zero-point Energies -678.193268 Eh
Sum of electronic and thermal Energies -678.180439 Eh
Sum of electronic and thermal Enthalpies -678.179495 Eh
Sum of electronic and thermal Free Energies -678.233400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5575 -4.3321 2.5006 7.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9115 -74.6229 -79.0571 -8.8576 -0.3987 -4.9308

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