GENERAL INFO

Title: 000250999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20N4O9
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: -1782.16533078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 7.3518 -4.6590 9.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.7023 -251.0612 -197.5149 -6.4777 23.7240 19.3743

JOB |

Energies

Energy Value Units
SCF Done: -1782.16529805 Eh
Zero-point correction 0.409482 Eh
Thermal correction to Energy 0.441751 Eh
Thermal correction to Enthalpy 0.442696 Eh
Thermal correction to Gibbs Free Energy 0.336734 Eh
Sum of electronic and zero-point Energies -1781.755816 Eh
Sum of electronic and thermal Energies -1781.723547 Eh
Sum of electronic and thermal Enthalpies -1781.722603 Eh
Sum of electronic and thermal Free Energies -1781.828564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4663 -8.2805 -3.6941 9.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.6437 -250.4778 -194.9104 6.0193 -27.3354 2.2839

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