GENERAL INFO

Title: 000293595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O2
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: -892.979048020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9732 -1.2647 -0.1533 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2734 -106.2346 -122.2758 4.7583 -0.5665 0.3613

JOB |

Energies

Energy Value Units
SCF Done: -892.979049654 Eh
Zero-point correction 0.253705 Eh
Thermal correction to Energy 0.270299 Eh
Thermal correction to Enthalpy 0.271243 Eh
Thermal correction to Gibbs Free Energy 0.208707 Eh
Sum of electronic and zero-point Energies -892.725345 Eh
Sum of electronic and thermal Energies -892.708751 Eh
Sum of electronic and thermal Enthalpies -892.707807 Eh
Sum of electronic and thermal Free Energies -892.770342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3040 0.4581 -0.0136 2.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5907 -106.8290 -121.9817 3.8498 1.1670 -1.8925

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