GENERAL INFO

Title: 000013574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 1 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: -1106.59571435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1207 -0.5848 -0.0813 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9511 -76.2642 -71.6733 0.9760 0.0288 -0.5231

JOB |

Energies

Energy Value Units
SCF Done: -1106.59571120 Eh
Zero-point correction 0.168285 Eh
Thermal correction to Energy 0.180171 Eh
Thermal correction to Enthalpy 0.181115 Eh
Thermal correction to Gibbs Free Energy 0.128761 Eh
Sum of electronic and zero-point Energies -1106.427426 Eh
Sum of electronic and thermal Energies -1106.415540 Eh
Sum of electronic and thermal Enthalpies -1106.414596 Eh
Sum of electronic and thermal Free Energies -1106.466950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1148 -0.6113 -0.0091 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7060 -76.2259 -71.6155 -0.3401 -0.0163 -0.0289

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