GENERAL INFO

Title: 000267329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O4
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: -965.760390177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9817 2.9808 -0.5793 9.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6628 -129.9052 -106.2964 -10.5910 2.2709 -0.9610

JOB |

Energies

Energy Value Units
SCF Done: -965.760408975 Eh
Zero-point correction 0.224478 Eh
Thermal correction to Energy 0.241505 Eh
Thermal correction to Enthalpy 0.242449 Eh
Thermal correction to Gibbs Free Energy 0.178316 Eh
Sum of electronic and zero-point Energies -965.535931 Eh
Sum of electronic and thermal Energies -965.518904 Eh
Sum of electronic and thermal Enthalpies -965.517960 Eh
Sum of electronic and thermal Free Energies -965.582093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1946 -1.6795 -1.5902 9.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6418 -130.3036 -108.3077 -10.1959 -3.0321 -6.7021

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