GENERAL INFO

Title: 000290821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O
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: -1160.34880095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2124 3.2165 -0.7806 3.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6996 -157.9126 -152.6400 11.0209 -17.5508 -6.1121

JOB |

Energies

Energy Value Units
SCF Done: -1160.34878379 Eh
Zero-point correction 0.380903 Eh
Thermal correction to Energy 0.405403 Eh
Thermal correction to Enthalpy 0.406347 Eh
Thermal correction to Gibbs Free Energy 0.324139 Eh
Sum of electronic and zero-point Energies -1159.967881 Eh
Sum of electronic and thermal Energies -1159.943381 Eh
Sum of electronic and thermal Enthalpies -1159.942436 Eh
Sum of electronic and thermal Free Energies -1160.024644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1835 2.3976 2.2974 3.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4601 -148.7571 -162.0793 20.6236 -0.2543 0.0462

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