GENERAL INFO

Title: 000096001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64664
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: -1108.78153227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 0.6846 -0.1187 0.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0555 -77.2875 -80.9545 3.0515 -2.8517 1.6383

JOB |

Energies

Energy Value Units
SCF Done: -1108.78146869 Eh
Zero-point correction 0.204271 Eh
Thermal correction to Energy 0.214612 Eh
Thermal correction to Enthalpy 0.215557 Eh
Thermal correction to Gibbs Free Energy 0.166520 Eh
Sum of electronic and zero-point Energies -1108.577198 Eh
Sum of electronic and thermal Energies -1108.566856 Eh
Sum of electronic and thermal Enthalpies -1108.565912 Eh
Sum of electronic and thermal Free Energies -1108.614948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3187 0.5166 0.4786 0.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5603 -80.8340 -76.9499 4.6019 0.5654 1.3190

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