GENERAL INFO

Title: 000276285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N5O3
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: -1386.71770049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5900 -7.9166 0.1905 10.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4169 -195.9639 -169.7809 16.7973 4.2628 3.1628

JOB |

Energies

Energy Value Units
SCF Done: -1386.71770539 Eh
Zero-point correction 0.401666 Eh
Thermal correction to Energy 0.429255 Eh
Thermal correction to Enthalpy 0.430199 Eh
Thermal correction to Gibbs Free Energy 0.339056 Eh
Sum of electronic and zero-point Energies -1386.316040 Eh
Sum of electronic and thermal Energies -1386.288451 Eh
Sum of electronic and thermal Enthalpies -1386.287507 Eh
Sum of electronic and thermal Free Energies -1386.378650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8838 -8.3992 -0.9846 10.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2681 -199.3310 -170.7241 -14.6922 2.6626 -6.3297

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