GENERAL INFO

Title: 000218441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N8O10
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: -1887.12978721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3145 2.1238 1.3813 6.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8617 -221.7949 -215.3082 -6.7279 14.1034 4.3066

JOB |

Energies

Energy Value Units
SCF Done: -1887.12967653 Eh
Zero-point correction 0.424222 Eh
Thermal correction to Energy 0.459409 Eh
Thermal correction to Enthalpy 0.460353 Eh
Thermal correction to Gibbs Free Energy 0.353834 Eh
Sum of electronic and zero-point Energies -1886.705454 Eh
Sum of electronic and thermal Energies -1886.670268 Eh
Sum of electronic and thermal Enthalpies -1886.669323 Eh
Sum of electronic and thermal Free Energies -1886.775843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5339 -1.0270 1.5928 6.8032

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3704 -225.2418 -212.4430 -8.0918 -12.5365 -2.7468

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