GENERAL INFO

Title: 000171431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 5 O 3
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: -1008.57003854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6741 -6.5279 3.2245 8.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5979 -101.0997 -135.2921 7.4075 3.3046 -7.3470

JOB |

Energies

Energy Value Units
SCF Done: -1008.57001615 Eh
Zero-point correction 0.390095 Eh
Thermal correction to Energy 0.414134 Eh
Thermal correction to Enthalpy 0.415078 Eh
Thermal correction to Gibbs Free Energy 0.331801 Eh
Sum of electronic and zero-point Energies -1008.179921 Eh
Sum of electronic and thermal Energies -1008.155882 Eh
Sum of electronic and thermal Enthalpies -1008.154938 Eh
Sum of electronic and thermal Free Energies -1008.238215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3871 -3.6187 -2.6833 8.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5041 -124.1379 -134.0157 4.5192 4.9215 -6.2791

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