GENERAL INFO

Title: 000198678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 5 O 3
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: -1233.28619372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4295 -0.8068 -0.9350 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1525 -140.6255 -164.4729 -2.7692 0.0786 -4.1605

JOB |

Energies

Energy Value Units
SCF Done: -1233.28607939 Eh
Zero-point correction 0.355869 Eh
Thermal correction to Energy 0.380696 Eh
Thermal correction to Enthalpy 0.381640 Eh
Thermal correction to Gibbs Free Energy 0.297388 Eh
Sum of electronic and zero-point Energies -1232.930210 Eh
Sum of electronic and thermal Energies -1232.905383 Eh
Sum of electronic and thermal Enthalpies -1232.904439 Eh
Sum of electronic and thermal Free Energies -1232.988691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3113 1.1041 -1.0506 3.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0798 -140.5308 -164.5651 -2.2050 0.9430 4.1263

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