GENERAL INFO

Title: 000273314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N4O9
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: -1744.22279136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8033 1.0475 3.0192 6.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6325 -211.6353 -202.4473 -0.1430 7.1533 -8.4613

JOB |

Energies

Energy Value Units
SCF Done: -1744.22272665 Eh
Zero-point correction 0.404112 Eh
Thermal correction to Energy 0.435846 Eh
Thermal correction to Enthalpy 0.436791 Eh
Thermal correction to Gibbs Free Energy 0.335919 Eh
Sum of electronic and zero-point Energies -1743.818614 Eh
Sum of electronic and thermal Energies -1743.786880 Eh
Sum of electronic and thermal Enthalpies -1743.785936 Eh
Sum of electronic and thermal Free Energies -1743.886808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1359 -2.7855 -3.1246 6.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4888 -210.8143 -200.4306 -6.0525 -9.3477 -5.0928

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