GENERAL INFO

Title: 000118854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 8
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: -1686.15656652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5104 -2.6858 -0.8481 14.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8274 -187.5757 -196.3157 -7.1722 8.3772 2.8806

JOB |

Energies

Energy Value Units
SCF Done: -1686.15662124 Eh
Zero-point correction 0.406260 Eh
Thermal correction to Energy 0.439726 Eh
Thermal correction to Enthalpy 0.440670 Eh
Thermal correction to Gibbs Free Energy 0.334005 Eh
Sum of electronic and zero-point Energies -1685.750361 Eh
Sum of electronic and thermal Energies -1685.716895 Eh
Sum of electronic and thermal Enthalpies -1685.715951 Eh
Sum of electronic and thermal Free Energies -1685.822616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4806 2.9571 0.2208 14.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6013 -186.9005 -197.2543 6.7574 -8.9798 1.1097

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