GENERAL INFO

Title: 000148039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -1560.51878896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -6.4275 -0.0023 6.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0643 -120.3219 -120.1314 0.0058 -16.8971 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1560.51879854 Eh
Zero-point correction 0.243058 Eh
Thermal correction to Energy 0.262796 Eh
Thermal correction to Enthalpy 0.263741 Eh
Thermal correction to Gibbs Free Energy 0.192345 Eh
Sum of electronic and zero-point Energies -1560.275740 Eh
Sum of electronic and thermal Energies -1560.256002 Eh
Sum of electronic and thermal Enthalpies -1560.255058 Eh
Sum of electronic and thermal Free Energies -1560.326453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 6.4274 -0.0003 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9479 -118.9162 -121.2474 0.0003 15.5134 -0.0001

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