GENERAL INFO

Title: 000271946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N3O3
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: -1082.17058024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7650 -2.3357 4.6939 10.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3419 -130.6126 -141.6960 1.6843 -3.3621 0.8592

JOB |

Energies

Energy Value Units
SCF Done: -1082.17061350 Eh
Zero-point correction 0.272512 Eh
Thermal correction to Energy 0.292004 Eh
Thermal correction to Enthalpy 0.292949 Eh
Thermal correction to Gibbs Free Energy 0.221877 Eh
Sum of electronic and zero-point Energies -1081.898102 Eh
Sum of electronic and thermal Energies -1081.878609 Eh
Sum of electronic and thermal Enthalpies -1081.877665 Eh
Sum of electronic and thermal Free Energies -1081.948737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7170 4.3102 -3.1232 10.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4611 -132.6193 -139.5448 -2.5534 3.2139 4.7384

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