GENERAL INFO

Title: 000280128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N4O5
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: -1404.18347946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5326 0.2409 -1.8991 12.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0120 -145.7401 -174.7942 -13.6868 -15.1327 3.1604

JOB |

Energies

Energy Value Units
SCF Done: -1404.18345585 Eh
Zero-point correction 0.356474 Eh
Thermal correction to Energy 0.383152 Eh
Thermal correction to Enthalpy 0.384096 Eh
Thermal correction to Gibbs Free Energy 0.295096 Eh
Sum of electronic and zero-point Energies -1403.826982 Eh
Sum of electronic and thermal Energies -1403.800304 Eh
Sum of electronic and thermal Enthalpies -1403.799359 Eh
Sum of electronic and thermal Free Energies -1403.888360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4670 2.1917 -0.6970 12.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0535 -153.5263 -172.9183 -30.9370 4.0340 1.3522

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