GENERAL INFO

Title: 000267270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N8O4
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: -1549.21142371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 0.5982 -0.0198 0.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4902 -223.7369 -177.3149 1.8465 51.0966 -2.5688

JOB |

Energies

Energy Value Units
SCF Done: -1549.21141060 Eh
Zero-point correction 0.398250 Eh
Thermal correction to Energy 0.429268 Eh
Thermal correction to Enthalpy 0.430212 Eh
Thermal correction to Gibbs Free Energy 0.330907 Eh
Sum of electronic and zero-point Energies -1548.813160 Eh
Sum of electronic and thermal Energies -1548.782143 Eh
Sum of electronic and thermal Enthalpies -1548.781199 Eh
Sum of electronic and thermal Free Energies -1548.880503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 0.5984 -0.0231 0.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.7699 -223.9436 -171.0925 -0.1919 44.0777 -0.2817

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