GENERAL INFO

Title: 000178645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 10 O 4
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: -1659.76828295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7063 4.6843 -1.3652 7.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2163 -214.0517 -209.2270 -52.6853 15.8773 -17.7024

JOB |

Energies

Energy Value Units
SCF Done: -1659.76816051 Eh
Zero-point correction 0.431301 Eh
Thermal correction to Energy 0.462427 Eh
Thermal correction to Enthalpy 0.463372 Eh
Thermal correction to Gibbs Free Energy 0.365228 Eh
Sum of electronic and zero-point Energies -1659.336860 Eh
Sum of electronic and thermal Energies -1659.305733 Eh
Sum of electronic and thermal Enthalpies -1659.304789 Eh
Sum of electronic and thermal Free Energies -1659.402932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2881 3.7637 -1.6308 7.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2461 -227.3052 -208.2941 -40.4543 13.9246 -6.3783

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