GENERAL INFO

Title: 000241794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N4O3
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: -1255.33891306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6380 -0.9526 0.0245 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5269 -153.9356 -157.7554 -0.1812 3.0781 -8.6690

JOB |

Energies

Energy Value Units
SCF Done: -1255.33890207 Eh
Zero-point correction 0.373462 Eh
Thermal correction to Energy 0.398902 Eh
Thermal correction to Enthalpy 0.399846 Eh
Thermal correction to Gibbs Free Energy 0.317127 Eh
Sum of electronic and zero-point Energies -1254.965440 Eh
Sum of electronic and thermal Energies -1254.940000 Eh
Sum of electronic and thermal Enthalpies -1254.939056 Eh
Sum of electronic and thermal Free Energies -1255.021775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6683 0.7850 -0.1019 4.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8446 -154.0550 -157.7012 -0.5371 -3.0741 -8.7968

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