GENERAL INFO

Title: 000066839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -794.481406577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 3.4358 -1.0366 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3389 -95.9506 -87.1714 -2.3448 -7.5930 2.9284

JOB |

Energies

Energy Value Units
SCF Done: -794.481389638 Eh
Zero-point correction 0.175583 Eh
Thermal correction to Energy 0.190628 Eh
Thermal correction to Enthalpy 0.191572 Eh
Thermal correction to Gibbs Free Energy 0.128962 Eh
Sum of electronic and zero-point Energies -794.305807 Eh
Sum of electronic and thermal Energies -794.290762 Eh
Sum of electronic and thermal Enthalpies -794.289817 Eh
Sum of electronic and thermal Free Energies -794.352428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -3.5887 -0.0061 3.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9668 -97.1281 -86.6570 0.0137 7.4549 -0.0115

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