GENERAL INFO

Title: 000131464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 8 S 2
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: -1896.20854396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1320 2.7965 3.5296 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3366 -147.4703 -151.7047 -9.0433 -6.3958 2.0544

JOB |

Energies

Energy Value Units
SCF Done: -1896.20851171 Eh
Zero-point correction 0.270274 Eh
Thermal correction to Energy 0.295637 Eh
Thermal correction to Enthalpy 0.296581 Eh
Thermal correction to Gibbs Free Energy 0.213409 Eh
Sum of electronic and zero-point Energies -1895.938238 Eh
Sum of electronic and thermal Energies -1895.912875 Eh
Sum of electronic and thermal Enthalpies -1895.911931 Eh
Sum of electronic and thermal Free Energies -1895.995103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1857 -4.9740 -0.2294 4.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0662 -135.9012 -151.0932 -10.5367 -1.8362 2.9201

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