GENERAL INFO

Title: 000193223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1150.67658421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2842 6.3867 3.9487 9.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6240 -132.7815 -119.5267 20.7705 -7.8828 14.4678

JOB |

Energies

Energy Value Units
SCF Done: -1150.67653840 Eh
Zero-point correction 0.256359 Eh
Thermal correction to Energy 0.275911 Eh
Thermal correction to Enthalpy 0.276855 Eh
Thermal correction to Gibbs Free Energy 0.207465 Eh
Sum of electronic and zero-point Energies -1150.420179 Eh
Sum of electronic and thermal Energies -1150.400627 Eh
Sum of electronic and thermal Enthalpies -1150.399683 Eh
Sum of electronic and thermal Free Energies -1150.469073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0633 -6.0158 -3.3672 9.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2435 -110.5853 -130.3818 1.0417 12.0899 7.0430

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