GENERAL INFO

Title: 000072184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 6 O 5
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: -1362.68508093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4582 -0.7890 -0.1564 7.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1045 -195.7375 -164.2201 16.4844 6.2334 9.1469

JOB |

Energies

Energy Value Units
SCF Done: -1362.68499185 Eh
Zero-point correction 0.367163 Eh
Thermal correction to Energy 0.394356 Eh
Thermal correction to Enthalpy 0.395300 Eh
Thermal correction to Gibbs Free Energy 0.303928 Eh
Sum of electronic and zero-point Energies -1362.317829 Eh
Sum of electronic and thermal Energies -1362.290636 Eh
Sum of electronic and thermal Enthalpies -1362.289692 Eh
Sum of electronic and thermal Free Energies -1362.381063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1811 -2.1553 -0.2642 7.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6916 -200.1706 -163.9238 4.4149 8.3312 6.5717

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