GENERAL INFO

Title: 000290719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O4
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: -967.146606879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6809 5.8945 -0.2209 6.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2026 -130.7864 -111.7396 27.0992 -1.2834 8.6843

JOB |

Energies

Energy Value Units
SCF Done: -967.146609263 Eh
Zero-point correction 0.247783 Eh
Thermal correction to Energy 0.266324 Eh
Thermal correction to Enthalpy 0.267268 Eh
Thermal correction to Gibbs Free Energy 0.198422 Eh
Sum of electronic and zero-point Energies -966.898827 Eh
Sum of electronic and thermal Energies -966.880286 Eh
Sum of electronic and thermal Enthalpies -966.879341 Eh
Sum of electronic and thermal Free Energies -966.948188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6915 2.9757 -0.8496 6.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3394 -94.1147 -113.8096 17.4719 -9.6139 6.3408

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