GENERAL INFO

Title: 000266416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N6O2
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: -1210.95947727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1925 0.4136 -1.1973 8.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2815 -141.1797 -148.7020 -11.8999 -2.2215 9.9721

JOB |

Energies

Energy Value Units
SCF Done: -1210.95944537 Eh
Zero-point correction 0.322636 Eh
Thermal correction to Energy 0.345931 Eh
Thermal correction to Enthalpy 0.346875 Eh
Thermal correction to Gibbs Free Energy 0.266805 Eh
Sum of electronic and zero-point Energies -1210.636809 Eh
Sum of electronic and thermal Energies -1210.613515 Eh
Sum of electronic and thermal Enthalpies -1210.612571 Eh
Sum of electronic and thermal Free Energies -1210.692641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2469 0.0128 -0.8438 8.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4438 -134.8563 -155.2215 -10.0399 -5.5412 -4.6792

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