GENERAL INFO

Title: 000280335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3O5
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: -1008.93761129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9336 2.0687 -3.1200 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9049 -136.3473 -112.8793 10.7364 -4.3427 -0.2629

JOB |

Energies

Energy Value Units
SCF Done: -1008.93760167 Eh
Zero-point correction 0.334982 Eh
Thermal correction to Energy 0.355704 Eh
Thermal correction to Enthalpy 0.356649 Eh
Thermal correction to Gibbs Free Energy 0.284742 Eh
Sum of electronic and zero-point Energies -1008.602620 Eh
Sum of electronic and thermal Energies -1008.581897 Eh
Sum of electronic and thermal Enthalpies -1008.580953 Eh
Sum of electronic and thermal Free Energies -1008.652860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8014 -3.2026 -1.9966 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5526 -131.2554 -117.9725 11.2565 -1.2865 8.8274

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