GENERAL INFO

Title: 000267138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N3O4
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: -1158.67675951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4596 -0.0258 1.9896 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0450 -156.8523 -138.2124 0.1726 -3.9420 -1.7738

JOB |

Energies

Energy Value Units
SCF Done: -1158.67676568 Eh
Zero-point correction 0.301056 Eh
Thermal correction to Energy 0.322745 Eh
Thermal correction to Enthalpy 0.323689 Eh
Thermal correction to Gibbs Free Energy 0.245153 Eh
Sum of electronic and zero-point Energies -1158.375710 Eh
Sum of electronic and thermal Energies -1158.354021 Eh
Sum of electronic and thermal Enthalpies -1158.353077 Eh
Sum of electronic and thermal Free Energies -1158.431612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4180 -1.0440 -1.7298 2.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3579 -152.9598 -141.7299 1.0561 5.1380 7.8421

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