GENERAL INFO

Title: 000148885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 2 O 6 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: -1750.73158854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0025 0.0907 0.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5762 -132.5591 -144.3195 -69.7351 1.0733 -0.2004

JOB |

Energies

Energy Value Units
SCF Done: -1750.73158839 Eh
Zero-point correction 0.351439 Eh
Thermal correction to Energy 0.379176 Eh
Thermal correction to Enthalpy 0.380120 Eh
Thermal correction to Gibbs Free Energy 0.283858 Eh
Sum of electronic and zero-point Energies -1750.380150 Eh
Sum of electronic and thermal Energies -1750.352412 Eh
Sum of electronic and thermal Enthalpies -1750.351468 Eh
Sum of electronic and thermal Free Energies -1750.447730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0019 -0.0907 0.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4417 -132.6916 -144.3186 69.8139 -0.6235 -0.1203

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