GENERAL INFO

Title: 000292816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N5O
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: -887.879352779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3649 -9.2535 -0.9371 9.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8117 -118.2064 -119.2551 14.1305 9.3788 -6.6924

JOB |

Energies

Energy Value Units
SCF Done: -887.879367281 Eh
Zero-point correction 0.229001 Eh
Thermal correction to Energy 0.245025 Eh
Thermal correction to Enthalpy 0.245969 Eh
Thermal correction to Gibbs Free Energy 0.183160 Eh
Sum of electronic and zero-point Energies -887.650366 Eh
Sum of electronic and thermal Energies -887.634342 Eh
Sum of electronic and thermal Enthalpies -887.633398 Eh
Sum of electronic and thermal Free Energies -887.696207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1790 -9.2631 -0.8983 9.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4736 -122.5322 -116.5745 -15.7393 6.6740 5.4412

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