GENERAL INFO

Title: 000266415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O4
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: -888.599854475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1760 -0.8754 -4.6769 4.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2484 -109.2595 -102.9772 8.0023 -5.0388 7.9520

JOB |

Energies

Energy Value Units
SCF Done: -888.599813705 Eh
Zero-point correction 0.193425 Eh
Thermal correction to Energy 0.208429 Eh
Thermal correction to Enthalpy 0.209373 Eh
Thermal correction to Gibbs Free Energy 0.148260 Eh
Sum of electronic and zero-point Energies -888.406389 Eh
Sum of electronic and thermal Energies -888.391384 Eh
Sum of electronic and thermal Enthalpies -888.390440 Eh
Sum of electronic and thermal Free Energies -888.451554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1013 -3.8772 -2.7611 4.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5405 -109.2830 -101.5211 6.3225 -0.3385 6.7797

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