GENERAL INFO

Title: 000139711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -1032.65709730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3883 -1.8345 -1.5889 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9904 -67.9432 -65.7034 1.5991 -2.9692 -1.1237

JOB |

Energies

Energy Value Units
SCF Done: -1032.65705393 Eh
Zero-point correction 0.187037 Eh
Thermal correction to Energy 0.199285 Eh
Thermal correction to Enthalpy 0.200229 Eh
Thermal correction to Gibbs Free Energy 0.146800 Eh
Sum of electronic and zero-point Energies -1032.470017 Eh
Sum of electronic and thermal Energies -1032.457769 Eh
Sum of electronic and thermal Enthalpies -1032.456825 Eh
Sum of electronic and thermal Free Energies -1032.510254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3607 -1.3001 -2.0679 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7919 -64.5815 -68.5527 2.6337 -1.6270 -0.5792

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