GENERAL INFO

Title: 000132155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 12
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: -1490.64202770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7209 6.0461 -5.3426 8.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9899 -150.8704 -155.8016 23.9350 -4.8961 -5.3081

JOB |

Energies

Energy Value Units
SCF Done: -1490.64207455 Eh
Zero-point correction 0.241334 Eh
Thermal correction to Energy 0.267110 Eh
Thermal correction to Enthalpy 0.268054 Eh
Thermal correction to Gibbs Free Energy 0.179579 Eh
Sum of electronic and zero-point Energies -1490.400741 Eh
Sum of electronic and thermal Energies -1490.374965 Eh
Sum of electronic and thermal Enthalpies -1490.374020 Eh
Sum of electronic and thermal Free Energies -1490.462496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1757 6.2953 -5.0943 8.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7655 -154.4068 -155.4458 26.3306 -5.0780 -5.3115

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