GENERAL INFO

Title: 000247617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N8O4
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: -1399.41879353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 4.4210 0.0292 4.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3948 -175.5657 -167.1257 -0.1595 -2.9962 -0.0397

JOB |

Energies

Energy Value Units
SCF Done: -1399.41879601 Eh
Zero-point correction 0.416584 Eh
Thermal correction to Energy 0.447303 Eh
Thermal correction to Enthalpy 0.448247 Eh
Thermal correction to Gibbs Free Energy 0.353530 Eh
Sum of electronic and zero-point Energies -1399.002212 Eh
Sum of electronic and thermal Energies -1398.971493 Eh
Sum of electronic and thermal Enthalpies -1398.970549 Eh
Sum of electronic and thermal Free Energies -1399.065266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -4.4210 0.0094 4.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3467 -175.9527 -167.1741 -0.0068 3.4134 -0.0177

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