GENERAL INFO

Title: 000079375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51399
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: -1032.65438321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0055 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5097 -67.7318 -67.6350 -8.4592 0.0471 0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1032.65440309 Eh
Zero-point correction 0.187853 Eh
Thermal correction to Energy 0.200216 Eh
Thermal correction to Enthalpy 0.201160 Eh
Thermal correction to Gibbs Free Energy 0.146628 Eh
Sum of electronic and zero-point Energies -1032.466550 Eh
Sum of electronic and thermal Energies -1032.454187 Eh
Sum of electronic and thermal Enthalpies -1032.453243 Eh
Sum of electronic and thermal Free Energies -1032.507775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0055 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9468 -67.2949 -67.6350 8.7583 0.0118 0.0002

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