GENERAL INFO

Title: 000255473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O3
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: -890.795004219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7431 0.5541 2.5629 3.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4845 -111.5795 -111.5653 23.3966 2.2655 -10.8905

JOB |

Energies

Energy Value Units
SCF Done: -890.795072886 Eh
Zero-point correction 0.219068 Eh
Thermal correction to Energy 0.236687 Eh
Thermal correction to Enthalpy 0.237631 Eh
Thermal correction to Gibbs Free Energy 0.170850 Eh
Sum of electronic and zero-point Energies -890.576004 Eh
Sum of electronic and thermal Energies -890.558386 Eh
Sum of electronic and thermal Enthalpies -890.557442 Eh
Sum of electronic and thermal Free Energies -890.624222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5840 -0.9959 -2.5324 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5722 -123.7760 -112.7578 -13.4774 -0.1453 -10.8539

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