GENERAL INFO

Title: 000299368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O4
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: -851.780170255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3383 1.3142 1.0798 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2031 -111.0160 -102.8236 7.5552 -7.0892 0.3280

JOB |

Energies

Energy Value Units
SCF Done: -851.780164369 Eh
Zero-point correction 0.208124 Eh
Thermal correction to Energy 0.224432 Eh
Thermal correction to Enthalpy 0.225377 Eh
Thermal correction to Gibbs Free Energy 0.159773 Eh
Sum of electronic and zero-point Energies -851.572041 Eh
Sum of electronic and thermal Energies -851.555732 Eh
Sum of electronic and thermal Enthalpies -851.554788 Eh
Sum of electronic and thermal Free Energies -851.620391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3446 1.3670 -1.0100 1.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0515 -110.9665 -102.6924 -7.3321 -7.2943 -0.8836

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