GENERAL INFO

Title: 000236514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O8S2
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: -1633.47897157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9232 0.6237 5.2125 7.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4841 -114.7399 -115.4110 -1.6796 -2.0479 11.0515

JOB |

Energies

Energy Value Units
SCF Done: -1633.47889922 Eh
Zero-point correction 0.215627 Eh
Thermal correction to Energy 0.236256 Eh
Thermal correction to Enthalpy 0.237200 Eh
Thermal correction to Gibbs Free Energy 0.165537 Eh
Sum of electronic and zero-point Energies -1633.263272 Eh
Sum of electronic and thermal Energies -1633.242643 Eh
Sum of electronic and thermal Enthalpies -1633.241699 Eh
Sum of electronic and thermal Free Energies -1633.313362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6808 0.1704 -4.2393 7.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3185 -114.6677 -117.4181 0.1764 1.3165 9.4579

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