GENERAL INFO

Title: 000128302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 O 6
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: -1439.13202058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1595 -0.9880 -0.4954 10.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2945 -178.1512 -166.2007 -8.9543 -9.6120 13.0623

JOB |

Energies

Energy Value Units
SCF Done: -1439.13198556 Eh
Zero-point correction 0.396826 Eh
Thermal correction to Energy 0.423967 Eh
Thermal correction to Enthalpy 0.424911 Eh
Thermal correction to Gibbs Free Energy 0.336652 Eh
Sum of electronic and zero-point Energies -1438.735160 Eh
Sum of electronic and thermal Energies -1438.708019 Eh
Sum of electronic and thermal Enthalpies -1438.707075 Eh
Sum of electronic and thermal Free Energies -1438.795333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1624 0.7039 -0.8180 10.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7893 -171.9766 -172.5194 -9.3113 7.2069 -14.5840

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