GENERAL INFO

Title: 000031831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1099.50243464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0411 9.4855 0.0571 9.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8340 -171.5843 -139.0125 0.6117 -28.5783 -0.0920

JOB |

Energies

Energy Value Units
SCF Done: -1099.50233944 Eh
Zero-point correction 0.243899 Eh
Thermal correction to Energy 0.265243 Eh
Thermal correction to Enthalpy 0.266187 Eh
Thermal correction to Gibbs Free Energy 0.188224 Eh
Sum of electronic and zero-point Energies -1099.258440 Eh
Sum of electronic and thermal Energies -1099.237097 Eh
Sum of electronic and thermal Enthalpies -1099.236153 Eh
Sum of electronic and thermal Free Energies -1099.314116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 8.9983 -0.0043 8.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.0263 -170.6452 -144.8230 -0.0046 -41.1633 0.0046

Report data Creative Commons License
This HTML file Creative Commons License