GENERAL INFO

Title: 000066117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -605.704880816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -0.0112 -3.2060 3.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0793 -70.6581 -76.0948 6.7147 0.0246 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -605.704911854 Eh
Zero-point correction 0.216041 Eh
Thermal correction to Energy 0.230995 Eh
Thermal correction to Enthalpy 0.231939 Eh
Thermal correction to Gibbs Free Energy 0.171249 Eh
Sum of electronic and zero-point Energies -605.488871 Eh
Sum of electronic and thermal Energies -605.473917 Eh
Sum of electronic and thermal Enthalpies -605.472973 Eh
Sum of electronic and thermal Free Energies -605.533663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 -0.0597 -3.2055 3.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0687 -71.6680 -75.3390 7.0364 -0.1739 -0.0496

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