GENERAL INFO

Title: 000004521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -606.210574872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3778 7.3304 -1.1928 7.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8321 -92.6069 -90.8417 1.5359 3.2768 -0.3137

JOB |

Energies

Energy Value Units
SCF Done: -606.210582582 Eh
Zero-point correction 0.220033 Eh
Thermal correction to Energy 0.235008 Eh
Thermal correction to Enthalpy 0.235952 Eh
Thermal correction to Gibbs Free Energy 0.177662 Eh
Sum of electronic and zero-point Energies -605.990549 Eh
Sum of electronic and thermal Energies -605.975575 Eh
Sum of electronic and thermal Enthalpies -605.974631 Eh
Sum of electronic and thermal Free Energies -606.032920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8989 -8.1264 -1.2986 8.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4994 -94.7498 -91.2208 1.2431 -2.5882 0.4805

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