GENERAL INFO

Title: 000280631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N5O
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: -1082.94537508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9903 -0.3927 1.9227 2.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7271 -140.6187 -139.6692 1.5541 -4.7461 -3.9929

JOB |

Energies

Energy Value Units
SCF Done: -1082.94541579 Eh
Zero-point correction 0.345041 Eh
Thermal correction to Energy 0.367996 Eh
Thermal correction to Enthalpy 0.368940 Eh
Thermal correction to Gibbs Free Energy 0.290449 Eh
Sum of electronic and zero-point Energies -1082.600374 Eh
Sum of electronic and thermal Energies -1082.577420 Eh
Sum of electronic and thermal Enthalpies -1082.576476 Eh
Sum of electronic and thermal Free Energies -1082.654967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0552 -1.0611 -1.5687 2.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7790 -137.6137 -142.9765 -2.2018 -3.0489 2.9113

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