GENERAL INFO

Title: 000215937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127116
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: -890.833552682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5506 5.1860 0.6963 5.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9283 -105.0476 -114.4517 4.3966 -0.3072 1.2576

JOB |

Energies

Energy Value Units
SCF Done: -890.833540408 Eh
Zero-point correction 0.222602 Eh
Thermal correction to Energy 0.238087 Eh
Thermal correction to Enthalpy 0.239031 Eh
Thermal correction to Gibbs Free Energy 0.179195 Eh
Sum of electronic and zero-point Energies -890.610938 Eh
Sum of electronic and thermal Energies -890.595454 Eh
Sum of electronic and thermal Enthalpies -890.594510 Eh
Sum of electronic and thermal Free Energies -890.654345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5417 5.2264 0.3024 5.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0000 -105.4916 -114.5877 4.2001 -0.0024 0.6173

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