GENERAL INFO

Title: 000016591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1031.43670271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5437 2.1644 -0.9449 2.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7948 -66.9624 -67.9302 0.4006 1.0048 1.2903

JOB |

Energies

Energy Value Units
SCF Done: -1031.43672513 Eh
Zero-point correction 0.164846 Eh
Thermal correction to Energy 0.176637 Eh
Thermal correction to Enthalpy 0.177581 Eh
Thermal correction to Gibbs Free Energy 0.124395 Eh
Sum of electronic and zero-point Energies -1031.271879 Eh
Sum of electronic and thermal Energies -1031.260088 Eh
Sum of electronic and thermal Enthalpies -1031.259144 Eh
Sum of electronic and thermal Free Energies -1031.312331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5506 2.2562 -0.6936 2.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8838 -66.6018 -67.4753 0.2747 1.2444 1.0716

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