GENERAL INFO

Title: 000253499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N5O
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: -1195.96947100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0002 3.4076 -0.1024 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5466 -150.9185 -170.8358 -10.7907 1.4702 1.0392

JOB |

Energies

Energy Value Units
SCF Done: -1195.96947191 Eh
Zero-point correction 0.343990 Eh
Thermal correction to Energy 0.366711 Eh
Thermal correction to Enthalpy 0.367655 Eh
Thermal correction to Gibbs Free Energy 0.288135 Eh
Sum of electronic and zero-point Energies -1195.625482 Eh
Sum of electronic and thermal Energies -1195.602761 Eh
Sum of electronic and thermal Enthalpies -1195.601817 Eh
Sum of electronic and thermal Free Energies -1195.681337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7799 3.4651 0.0477 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1182 -149.3328 -170.7149 -12.3541 1.0188 1.7957

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