GENERAL INFO

Title: 000023175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1258.81864669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4068 -1.7883 0.3884 1.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7216 -83.1790 -101.0199 -4.8060 -0.5965 -1.1507

JOB |

Energies

Energy Value Units
SCF Done: -1258.81857030 Eh
Zero-point correction 0.195442 Eh
Thermal correction to Energy 0.208456 Eh
Thermal correction to Enthalpy 0.209400 Eh
Thermal correction to Gibbs Free Energy 0.154122 Eh
Sum of electronic and zero-point Energies -1258.623128 Eh
Sum of electronic and thermal Energies -1258.610115 Eh
Sum of electronic and thermal Enthalpies -1258.609170 Eh
Sum of electronic and thermal Free Energies -1258.664448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4105 -1.5381 0.9900 1.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0979 -86.3753 -98.1954 -5.5014 1.3303 -6.5064

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