GENERAL INFO

Title: 000249129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12OS2
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: -1106.55362677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2902 5.3004 0.8873 5.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8346 -77.3120 -69.6056 -6.4975 0.3270 -1.1702

JOB |

Energies

Energy Value Units
SCF Done: -1106.55363007 Eh
Zero-point correction 0.170580 Eh
Thermal correction to Energy 0.181788 Eh
Thermal correction to Enthalpy 0.182732 Eh
Thermal correction to Gibbs Free Energy 0.133855 Eh
Sum of electronic and zero-point Energies -1106.383050 Eh
Sum of electronic and thermal Energies -1106.371843 Eh
Sum of electronic and thermal Enthalpies -1106.370898 Eh
Sum of electronic and thermal Free Energies -1106.419775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2061 5.2940 1.1102 5.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6457 -75.0373 -69.6784 -5.7225 0.0821 -1.5751

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