GENERAL INFO

Title: 000009091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1108.77679282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6046 1.7056 -0.0470 3.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4515 -76.5729 -75.6420 2.6605 -0.8263 -0.7350

JOB |

Energies

Energy Value Units
SCF Done: -1108.77689198 Eh
Zero-point correction 0.205133 Eh
Thermal correction to Energy 0.215203 Eh
Thermal correction to Enthalpy 0.216147 Eh
Thermal correction to Gibbs Free Energy 0.169605 Eh
Sum of electronic and zero-point Energies -1108.571759 Eh
Sum of electronic and thermal Energies -1108.561689 Eh
Sum of electronic and thermal Enthalpies -1108.560745 Eh
Sum of electronic and thermal Free Energies -1108.607287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7145 1.2833 -0.6772 3.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5587 -75.2142 -76.4871 -1.2962 -0.2109 0.5066

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