GENERAL INFO

Title: 000065131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 6
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: -1112.66175298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9817 -6.6937 -1.9003 8.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0865 -103.7648 -119.1153 -3.2658 12.7083 7.2654

JOB |

Energies

Energy Value Units
SCF Done: -1112.66173796 Eh
Zero-point correction 0.253088 Eh
Thermal correction to Energy 0.271782 Eh
Thermal correction to Enthalpy 0.272726 Eh
Thermal correction to Gibbs Free Energy 0.207051 Eh
Sum of electronic and zero-point Energies -1112.408650 Eh
Sum of electronic and thermal Energies -1112.389956 Eh
Sum of electronic and thermal Enthalpies -1112.389012 Eh
Sum of electronic and thermal Free Energies -1112.454687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5443 7.0000 1.8930 8.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5287 -105.4566 -118.9655 7.8579 -11.5978 7.6343

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