GENERAL INFO

Title: 000130905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 6
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: -1081.79253916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9652 4.0469 -1.7332 4.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5641 -134.2340 -124.8328 -0.9463 9.0848 -4.3772

JOB |

Energies

Energy Value Units
SCF Done: -1081.79253533 Eh
Zero-point correction 0.297238 Eh
Thermal correction to Energy 0.317415 Eh
Thermal correction to Enthalpy 0.318359 Eh
Thermal correction to Gibbs Free Energy 0.247223 Eh
Sum of electronic and zero-point Energies -1081.495297 Eh
Sum of electronic and thermal Energies -1081.475120 Eh
Sum of electronic and thermal Enthalpies -1081.474176 Eh
Sum of electronic and thermal Free Energies -1081.545312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8963 -4.2704 1.1289 4.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3469 -131.5878 -126.7037 1.9595 -8.8658 -5.1741

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