GENERAL INFO

Title: 000174418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104183
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: -1106.59143854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9159 -0.1059 4.5852 4.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8516 -74.2880 -72.7395 2.7980 -0.7637 1.9168

JOB |

Energies

Energy Value Units
SCF Done: -1106.59140660 Eh
Zero-point correction 0.166815 Eh
Thermal correction to Energy 0.179723 Eh
Thermal correction to Enthalpy 0.180667 Eh
Thermal correction to Gibbs Free Energy 0.127866 Eh
Sum of electronic and zero-point Energies -1106.424592 Eh
Sum of electronic and thermal Energies -1106.411684 Eh
Sum of electronic and thermal Enthalpies -1106.410739 Eh
Sum of electronic and thermal Free Energies -1106.463541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4251 0.8239 4.2597 4.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2720 -73.6093 -73.0209 1.6575 -1.7752 2.2760

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