GENERAL INFO

Title: 000279336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N6O6
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: -1439.11942038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3463 -1.9798 -0.2145 5.7051

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8315 -165.0460 -165.0146 -4.1248 2.2027 10.1383

JOB |

Energies

Energy Value Units
SCF Done: -1439.11944022 Eh
Zero-point correction 0.394715 Eh
Thermal correction to Energy 0.423710 Eh
Thermal correction to Enthalpy 0.424654 Eh
Thermal correction to Gibbs Free Energy 0.331475 Eh
Sum of electronic and zero-point Energies -1438.724725 Eh
Sum of electronic and thermal Energies -1438.695730 Eh
Sum of electronic and thermal Enthalpies -1438.694786 Eh
Sum of electronic and thermal Free Energies -1438.787965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5352 1.0896 0.8444 5.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2283 -156.7125 -172.7779 -3.7939 -3.6120 -6.4681

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