GENERAL INFO

Title: 000234018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138315
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: -1106.59997306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1347 2.9735 -2.3228 3.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5324 -70.7324 -73.7650 -6.4610 5.1642 2.3097

JOB |

Energies

Energy Value Units
SCF Done: -1106.59996712 Eh
Zero-point correction 0.169950 Eh
Thermal correction to Energy 0.182264 Eh
Thermal correction to Enthalpy 0.183208 Eh
Thermal correction to Gibbs Free Energy 0.129613 Eh
Sum of electronic and zero-point Energies -1106.430017 Eh
Sum of electronic and thermal Energies -1106.417703 Eh
Sum of electronic and thermal Enthalpies -1106.416759 Eh
Sum of electronic and thermal Free Energies -1106.470354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6911 -3.8789 0.0029 3.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9013 -75.7723 -70.3914 6.6248 -0.0098 -0.0184

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