GENERAL INFO

Title: 000139845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 S 1
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: -786.901513679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5770 -1.3489 -1.5905 2.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3356 -69.6781 -79.0370 -1.3841 -1.4425 -2.1793

JOB |

Energies

Energy Value Units
SCF Done: -786.901508164 Eh
Zero-point correction 0.209126 Eh
Thermal correction to Energy 0.220887 Eh
Thermal correction to Enthalpy 0.221831 Eh
Thermal correction to Gibbs Free Energy 0.170010 Eh
Sum of electronic and zero-point Energies -786.692382 Eh
Sum of electronic and thermal Energies -786.680621 Eh
Sum of electronic and thermal Enthalpies -786.679677 Eh
Sum of electronic and thermal Free Energies -786.731498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6534 1.1378 1.7207 2.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1671 -69.2516 -79.2132 1.1143 1.2596 -1.0424

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