GENERAL INFO

Title: 000234423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O3
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: -1044.15159926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5720 1.6935 -0.2175 7.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9477 -139.3173 -136.3714 -28.7177 0.4951 0.9809

JOB |

Energies

Energy Value Units
SCF Done: -1044.15161783 Eh
Zero-point correction 0.266312 Eh
Thermal correction to Energy 0.285755 Eh
Thermal correction to Enthalpy 0.286699 Eh
Thermal correction to Gibbs Free Energy 0.215227 Eh
Sum of electronic and zero-point Energies -1043.885306 Eh
Sum of electronic and thermal Energies -1043.865863 Eh
Sum of electronic and thermal Enthalpies -1043.864919 Eh
Sum of electronic and thermal Free Energies -1043.936391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5935 1.6091 0.0015 7.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6228 -138.5672 -136.3288 -28.7097 0.0640 0.0210

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