GENERAL INFO

Title: 000096849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 5
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: -1092.75302137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2280 -1.9972 -0.3345 14.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9277 -98.6424 -117.0837 -0.1273 19.6747 1.8832

JOB |

Energies

Energy Value Units
SCF Done: -1092.75297002 Eh
Zero-point correction 0.264032 Eh
Thermal correction to Energy 0.283631 Eh
Thermal correction to Enthalpy 0.284575 Eh
Thermal correction to Gibbs Free Energy 0.216823 Eh
Sum of electronic and zero-point Energies -1092.488938 Eh
Sum of electronic and thermal Energies -1092.469339 Eh
Sum of electronic and thermal Enthalpies -1092.468395 Eh
Sum of electronic and thermal Free Energies -1092.536147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5034 4.9211 0.0891 14.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5793 -102.1974 -116.0524 14.5497 -18.5888 2.2801

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