GENERAL INFO

Title: 000290775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N3O5
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: -1010.24058888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7993 -2.1740 0.4730 2.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3895 -115.4128 -122.4506 6.6310 -4.4951 2.9932

JOB |

Energies

Energy Value Units
SCF Done: -1010.24058298 Eh
Zero-point correction 0.354095 Eh
Thermal correction to Energy 0.378107 Eh
Thermal correction to Enthalpy 0.379051 Eh
Thermal correction to Gibbs Free Energy 0.298849 Eh
Sum of electronic and zero-point Energies -1009.886488 Eh
Sum of electronic and thermal Energies -1009.862476 Eh
Sum of electronic and thermal Enthalpies -1009.861532 Eh
Sum of electronic and thermal Free Energies -1009.941734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 -2.2696 -0.1950 2.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3499 -116.8949 -120.8050 -6.3943 -5.5289 -3.2430

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