GENERAL INFO

Title: 000271955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171637
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: -1082.17019339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6052 -0.9038 -0.9734 5.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4841 -141.7359 -139.1932 26.5398 20.0068 -8.0073

JOB |

Energies

Energy Value Units
SCF Done: -1082.17015179 Eh
Zero-point correction 0.272512 Eh
Thermal correction to Energy 0.292036 Eh
Thermal correction to Enthalpy 0.292980 Eh
Thermal correction to Gibbs Free Energy 0.221709 Eh
Sum of electronic and zero-point Energies -1081.897640 Eh
Sum of electronic and thermal Energies -1081.878116 Eh
Sum of electronic and thermal Enthalpies -1081.877171 Eh
Sum of electronic and thermal Free Energies -1081.948443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5733 1.3190 -0.6150 5.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0886 -140.4957 -138.8786 27.9654 -17.7534 7.7995

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