GENERAL INFO

Title: 000014491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9287
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: -1032.64359006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0066 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7430 -66.1711 -68.2680 15.9220 -0.1453 -0.0261

JOB |

Energies

Energy Value Units
SCF Done: -1032.64359479 Eh
Zero-point correction 0.184393 Eh
Thermal correction to Energy 0.196307 Eh
Thermal correction to Enthalpy 0.197251 Eh
Thermal correction to Gibbs Free Energy 0.144769 Eh
Sum of electronic and zero-point Energies -1032.459201 Eh
Sum of electronic and thermal Energies -1032.447288 Eh
Sum of electronic and thermal Enthalpies -1032.446344 Eh
Sum of electronic and thermal Free Energies -1032.498826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.0066 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3403 -65.5726 -68.2685 15.7116 0.0171 0.0042

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