GENERAL INFO

Title: 000148410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1866.64367907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 3.5155 0.0037 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4021 -167.3008 -134.5691 0.0108 -20.7118 -0.0563

JOB |

Energies

Energy Value Units
SCF Done: -1866.64367566 Eh
Zero-point correction 0.336879 Eh
Thermal correction to Energy 0.365758 Eh
Thermal correction to Enthalpy 0.366702 Eh
Thermal correction to Gibbs Free Energy 0.267319 Eh
Sum of electronic and zero-point Energies -1866.306797 Eh
Sum of electronic and thermal Energies -1866.277917 Eh
Sum of electronic and thermal Enthalpies -1866.276973 Eh
Sum of electronic and thermal Free Energies -1866.376356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0080 -3.5155 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1976 -134.7730 -167.5990 -20.8673 -0.0592 0.0522

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