GENERAL INFO

Title: 000275765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N7O6
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: -1417.09654900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7411 3.8845 -1.2335 5.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0862 -165.9191 -164.1790 15.2291 -9.3393 9.5460

JOB |

Energies

Energy Value Units
SCF Done: -1417.09642886 Eh
Zero-point correction 0.380791 Eh
Thermal correction to Energy 0.407276 Eh
Thermal correction to Enthalpy 0.408220 Eh
Thermal correction to Gibbs Free Energy 0.322328 Eh
Sum of electronic and zero-point Energies -1416.715638 Eh
Sum of electronic and thermal Energies -1416.689153 Eh
Sum of electronic and thermal Enthalpies -1416.688209 Eh
Sum of electronic and thermal Free Energies -1416.774101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5202 -4.1590 2.6384 5.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8827 -166.0151 -170.7521 -7.0637 3.3121 13.1362

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