GENERAL INFO

Title: 000123773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 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: -1156.35954089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0057 -3.1897 -0.3580 8.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7204 -137.9705 -131.1698 44.5300 -17.3777 -1.7816

JOB |

Energies

Energy Value Units
SCF Done: -1156.35956709 Eh
Zero-point correction 0.349820 Eh
Thermal correction to Energy 0.374265 Eh
Thermal correction to Enthalpy 0.375209 Eh
Thermal correction to Gibbs Free Energy 0.294528 Eh
Sum of electronic and zero-point Energies -1156.009747 Eh
Sum of electronic and thermal Energies -1155.985302 Eh
Sum of electronic and thermal Enthalpies -1155.984358 Eh
Sum of electronic and thermal Free Energies -1156.065039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2105 -2.5711 -0.6035 8.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0655 -132.7927 -133.4771 48.4087 1.0660 1.1054

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