GENERAL INFO

Title: 000240642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O6
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: -1026.48888255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -5.2684 0.0006 5.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8321 -105.5422 -122.6010 -0.0103 10.8207 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1026.48895341 Eh
Zero-point correction 0.276667 Eh
Thermal correction to Energy 0.297415 Eh
Thermal correction to Enthalpy 0.298359 Eh
Thermal correction to Gibbs Free Energy 0.223737 Eh
Sum of electronic and zero-point Energies -1026.212286 Eh
Sum of electronic and thermal Energies -1026.191539 Eh
Sum of electronic and thermal Enthalpies -1026.190595 Eh
Sum of electronic and thermal Free Energies -1026.265216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2685 0.0043 -0.0033 5.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3359 -105.3910 -128.0428 -0.0056 0.0011 4.8402

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