GENERAL INFO

Title: 000129976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 5 O 6
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: -1232.86211775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3392 0.4448 -3.5061 10.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5457 -138.3614 -150.7222 -6.0353 -13.2488 3.2095

JOB |

Energies

Energy Value Units
SCF Done: -1232.86209783 Eh
Zero-point correction 0.378184 Eh
Thermal correction to Energy 0.405667 Eh
Thermal correction to Enthalpy 0.406611 Eh
Thermal correction to Gibbs Free Energy 0.313189 Eh
Sum of electronic and zero-point Energies -1232.483914 Eh
Sum of electronic and thermal Energies -1232.456431 Eh
Sum of electronic and thermal Enthalpies -1232.455487 Eh
Sum of electronic and thermal Free Energies -1232.548909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2067 3.8595 -0.5648 10.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7838 -149.6840 -138.4475 -12.4810 -5.6924 3.1036

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