GENERAL INFO

Title: 000018949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 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: -1616.96245874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -6.1444 0.5615 6.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1817 -116.2859 -128.7956 -0.0044 0.0423 1.1674

JOB |

Energies

Energy Value Units
SCF Done: -1616.96247652 Eh
Zero-point correction 0.279480 Eh
Thermal correction to Energy 0.303111 Eh
Thermal correction to Enthalpy 0.304055 Eh
Thermal correction to Gibbs Free Energy 0.219938 Eh
Sum of electronic and zero-point Energies -1616.682996 Eh
Sum of electronic and thermal Energies -1616.659365 Eh
Sum of electronic and thermal Enthalpies -1616.658421 Eh
Sum of electronic and thermal Free Energies -1616.742538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 6.1202 -0.7832 6.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1809 -116.3931 -128.8362 0.0016 -0.0419 0.6171

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