GENERAL INFO

Title: 000267593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N4O6
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: -1253.62667236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0747 0.3571 1.4830 5.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5885 -156.2423 -143.0318 2.9100 2.2973 -13.2306

JOB |

Energies

Energy Value Units
SCF Done: -1253.62653303 Eh
Zero-point correction 0.374748 Eh
Thermal correction to Energy 0.399878 Eh
Thermal correction to Enthalpy 0.400823 Eh
Thermal correction to Gibbs Free Energy 0.316426 Eh
Sum of electronic and zero-point Energies -1253.251785 Eh
Sum of electronic and thermal Energies -1253.226655 Eh
Sum of electronic and thermal Enthalpies -1253.225710 Eh
Sum of electronic and thermal Free Energies -1253.310107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0468 -0.7727 1.4191 5.2992

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7159 -163.5340 -135.3371 3.1558 -1.0613 4.1942

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