GENERAL INFO

Title: 000293853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3
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: -852.798777190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3628 -0.2828 -0.5545 1.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5676 -105.0915 -97.9330 12.1678 -24.5171 -11.4179

JOB |

Energies

Energy Value Units
SCF Done: -852.798738342 Eh
Zero-point correction 0.218594 Eh
Thermal correction to Energy 0.234086 Eh
Thermal correction to Enthalpy 0.235030 Eh
Thermal correction to Gibbs Free Energy 0.172742 Eh
Sum of electronic and zero-point Energies -852.580145 Eh
Sum of electronic and thermal Energies -852.564653 Eh
Sum of electronic and thermal Enthalpies -852.563708 Eh
Sum of electronic and thermal Free Energies -852.625996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3614 0.0356 -0.6236 1.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0995 -90.4676 -111.1479 22.3035 -13.2013 -7.7402

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