GENERAL INFO

Title: 000236464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23N3O6
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: -1085.33688132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4888 -3.1906 -2.2617 3.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9981 -127.8165 -125.4055 6.4788 -10.3699 5.8777

JOB |

Energies

Energy Value Units
SCF Done: -1085.33687923 Eh
Zero-point correction 0.364412 Eh
Thermal correction to Energy 0.387675 Eh
Thermal correction to Enthalpy 0.388619 Eh
Thermal correction to Gibbs Free Energy 0.305472 Eh
Sum of electronic and zero-point Energies -1084.972468 Eh
Sum of electronic and thermal Energies -1084.949204 Eh
Sum of electronic and thermal Enthalpies -1084.948260 Eh
Sum of electronic and thermal Free Energies -1085.031407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5716 -3.3968 -1.9145 3.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7136 -120.8159 -132.6419 6.2424 -10.8893 2.7356

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