GENERAL INFO

Title: 000271578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171936
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: -1044.10375455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2384 0.4484 -0.2269 8.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0767 -108.6015 -134.1092 -3.2664 0.3304 -7.8970

JOB |

Energies

Energy Value Units
SCF Done: -1044.10370950 Eh
Zero-point correction 0.265615 Eh
Thermal correction to Energy 0.284866 Eh
Thermal correction to Enthalpy 0.285810 Eh
Thermal correction to Gibbs Free Energy 0.215331 Eh
Sum of electronic and zero-point Energies -1043.838095 Eh
Sum of electronic and thermal Energies -1043.818843 Eh
Sum of electronic and thermal Enthalpies -1043.817899 Eh
Sum of electronic and thermal Free Energies -1043.888379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2377 -0.5080 0.0774 8.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1466 -106.2615 -136.3747 2.4555 -0.2496 0.0195

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