GENERAL INFO

Title: 000250828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O3
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: -858.712986643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9348 -6.7112 1.2480 9.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0755 -107.7121 -111.3501 -16.3932 -1.1732 -3.3851

JOB |

Energies

Energy Value Units
SCF Done: -858.712989827 Eh
Zero-point correction 0.325900 Eh
Thermal correction to Energy 0.346788 Eh
Thermal correction to Enthalpy 0.347733 Eh
Thermal correction to Gibbs Free Energy 0.274625 Eh
Sum of electronic and zero-point Energies -858.387090 Eh
Sum of electronic and thermal Energies -858.366201 Eh
Sum of electronic and thermal Enthalpies -858.365257 Eh
Sum of electronic and thermal Free Energies -858.438365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2202 -6.5254 -0.7389 9.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6636 -109.1425 -111.7917 15.1712 -1.9945 3.3132

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