GENERAL INFO

Title: 000247948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N6O2
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: -1325.28415394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0016 -0.0798 0.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9271 -165.9332 -181.6361 14.2836 -0.0462 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -1325.28415513 Eh
Zero-point correction 0.345686 Eh
Thermal correction to Energy 0.368931 Eh
Thermal correction to Enthalpy 0.369875 Eh
Thermal correction to Gibbs Free Energy 0.288673 Eh
Sum of electronic and zero-point Energies -1324.938470 Eh
Sum of electronic and thermal Energies -1324.915224 Eh
Sum of electronic and thermal Enthalpies -1324.914280 Eh
Sum of electronic and thermal Free Energies -1324.995482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0015 -0.0798 0.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8668 -165.9935 -181.6343 14.2940 -0.0258 -0.0070

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