GENERAL INFO

Title: 000129324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 5 O 9 P 1 S 1
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: -2116.86369965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6994 -1.1050 6.2537 6.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8608 -151.2018 -177.7463 8.2390 21.2475 14.2373

JOB |

Energies

Energy Value Units
SCF Done: -2116.86368324 Eh
Zero-point correction 0.299049 Eh
Thermal correction to Energy 0.327348 Eh
Thermal correction to Enthalpy 0.328293 Eh
Thermal correction to Gibbs Free Energy 0.237746 Eh
Sum of electronic and zero-point Energies -2116.564634 Eh
Sum of electronic and thermal Energies -2116.536335 Eh
Sum of electronic and thermal Enthalpies -2116.535391 Eh
Sum of electronic and thermal Free Energies -2116.625938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8991 -1.1378 6.1902 6.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1793 -147.6358 -176.7497 2.7070 15.8711 16.6369

Report data Creative Commons License
This HTML file Creative Commons License