GENERAL INFO

Title: 000218561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O2
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: -1235.48791535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0557 -0.1590 -0.0455 7.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7600 -151.6529 -160.9651 2.8103 -0.1612 6.1059

JOB |

Energies

Energy Value Units
SCF Done: -1235.48788379 Eh
Zero-point correction 0.388014 Eh
Thermal correction to Energy 0.413068 Eh
Thermal correction to Enthalpy 0.414012 Eh
Thermal correction to Gibbs Free Energy 0.328865 Eh
Sum of electronic and zero-point Energies -1235.099870 Eh
Sum of electronic and thermal Energies -1235.074816 Eh
Sum of electronic and thermal Enthalpies -1235.073872 Eh
Sum of electronic and thermal Free Energies -1235.159019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8672 1.4659 0.7075 7.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0735 -154.5970 -158.5820 -3.2187 -3.6448 6.9938

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