GENERAL INFO

Title: 000119451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92876
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: -603.183999254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1074 0.6196 -2.9129 3.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6235 -84.7995 -64.9581 -0.1751 -5.2436 -2.2277

JOB |

Energies

Energy Value Units
SCF Done: -603.184030385 Eh
Zero-point correction 0.169083 Eh
Thermal correction to Energy 0.180907 Eh
Thermal correction to Enthalpy 0.181851 Eh
Thermal correction to Gibbs Free Energy 0.129757 Eh
Sum of electronic and zero-point Energies -603.014948 Eh
Sum of electronic and thermal Energies -603.003124 Eh
Sum of electronic and thermal Enthalpies -603.002179 Eh
Sum of electronic and thermal Free Energies -603.054273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4529 -0.7463 2.7251 3.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5360 -83.6547 -65.1098 1.2992 -3.1298 -5.5549

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