GENERAL INFO

Title: 000218372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N5O4
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: -1385.78555965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1268 2.1012 0.6183 3.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4986 -173.3050 -159.4049 -7.0662 1.0527 7.1402

JOB |

Energies

Energy Value Units
SCF Done: -1385.78552729 Eh
Zero-point correction 0.394433 Eh
Thermal correction to Energy 0.422367 Eh
Thermal correction to Enthalpy 0.423311 Eh
Thermal correction to Gibbs Free Energy 0.332910 Eh
Sum of electronic and zero-point Energies -1385.391094 Eh
Sum of electronic and thermal Energies -1385.363161 Eh
Sum of electronic and thermal Enthalpies -1385.362216 Eh
Sum of electronic and thermal Free Energies -1385.452617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7781 -2.3295 1.1977 3.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0467 -155.9505 -175.2294 6.2242 -6.0951 2.9294

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