GENERAL INFO

Title: 000151685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 9 O 5
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: -1258.55345456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8759 5.6942 1.7980 12.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3139 -141.1630 -135.1683 34.8605 4.5716 3.9046

JOB |

Energies

Energy Value Units
SCF Done: -1258.55341923 Eh
Zero-point correction 0.311580 Eh
Thermal correction to Energy 0.334389 Eh
Thermal correction to Enthalpy 0.335333 Eh
Thermal correction to Gibbs Free Energy 0.260804 Eh
Sum of electronic and zero-point Energies -1258.241839 Eh
Sum of electronic and thermal Energies -1258.219030 Eh
Sum of electronic and thermal Enthalpies -1258.218086 Eh
Sum of electronic and thermal Free Energies -1258.292616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1746 -5.1223 -1.6790 12.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2119 -137.7762 -135.2588 -33.9833 -4.0587 4.2394

Report data Creative Commons License
This HTML file Creative Commons License