GENERAL INFO

Title: 000121578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 O 4
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: -1000.35435560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4985 -2.2420 2.9001 6.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7965 -119.5700 -122.6326 6.2404 -0.1869 -1.9527

JOB |

Energies

Energy Value Units
SCF Done: -1000.35434993 Eh
Zero-point correction 0.247009 Eh
Thermal correction to Energy 0.265081 Eh
Thermal correction to Enthalpy 0.266025 Eh
Thermal correction to Gibbs Free Energy 0.200755 Eh
Sum of electronic and zero-point Energies -1000.107341 Eh
Sum of electronic and thermal Energies -1000.089269 Eh
Sum of electronic and thermal Enthalpies -1000.088325 Eh
Sum of electronic and thermal Free Energies -1000.153595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4992 3.2274 -1.7362 6.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2176 -118.5668 -123.5613 -4.8802 -0.0742 -0.9437

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