GENERAL INFO

Title: 000041468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -604.407576318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 1.8863 -0.3677 2.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5806 -66.9133 -68.8060 -8.0757 -7.7117 -1.1074

JOB |

Energies

Energy Value Units
SCF Done: -604.407543747 Eh
Zero-point correction 0.191637 Eh
Thermal correction to Energy 0.203824 Eh
Thermal correction to Enthalpy 0.204769 Eh
Thermal correction to Gibbs Free Energy 0.153353 Eh
Sum of electronic and zero-point Energies -604.215906 Eh
Sum of electronic and thermal Energies -604.203719 Eh
Sum of electronic and thermal Enthalpies -604.202775 Eh
Sum of electronic and thermal Free Energies -604.254191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7010 1.8261 0.4589 2.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9447 -67.7196 -67.6292 10.0368 -3.7376 0.4073

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