GENERAL INFO

Title: 000270707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N8O4
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: -1588.37859574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.1834 0.1851 1.4152 19.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7484 -204.4344 -182.6103 -1.5581 -30.0109 10.1711

JOB |

Energies

Energy Value Units
SCF Done: -1588.37860011 Eh
Zero-point correction 0.427070 Eh
Thermal correction to Energy 0.457800 Eh
Thermal correction to Enthalpy 0.458744 Eh
Thermal correction to Gibbs Free Energy 0.362106 Eh
Sum of electronic and zero-point Energies -1587.951530 Eh
Sum of electronic and thermal Energies -1587.920800 Eh
Sum of electronic and thermal Enthalpies -1587.919856 Eh
Sum of electronic and thermal Free Energies -1588.016494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1734 -1.5269 -0.2413 19.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8004 -180.0469 -206.5451 -30.4856 1.5525 7.7411

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