GENERAL INFO

Title: 000105372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 8
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: -1100.68313711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -3.6759 0.0029 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7457 -117.2041 -107.6198 0.0508 -15.7857 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1100.68313711 Eh
Zero-point correction 0.273437 Eh
Thermal correction to Energy 0.296379 Eh
Thermal correction to Enthalpy 0.297323 Eh
Thermal correction to Gibbs Free Energy 0.214247 Eh
Sum of electronic and zero-point Energies -1100.409700 Eh
Sum of electronic and thermal Energies -1100.386758 Eh
Sum of electronic and thermal Enthalpies -1100.385814 Eh
Sum of electronic and thermal Free Energies -1100.468890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 3.6759 0.0001 3.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8463 -117.4579 -107.5192 0.0341 15.6858 0.0053

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