GENERAL INFO

Title: 000017637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1145.84754435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1680 0.1965 -0.0138 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6645 -82.5731 -77.3582 3.8631 -0.1759 0.1773

JOB |

Energies

Energy Value Units
SCF Done: -1145.84755101 Eh
Zero-point correction 0.196647 Eh
Thermal correction to Energy 0.209901 Eh
Thermal correction to Enthalpy 0.210845 Eh
Thermal correction to Gibbs Free Energy 0.154763 Eh
Sum of electronic and zero-point Energies -1145.650904 Eh
Sum of electronic and thermal Energies -1145.637650 Eh
Sum of electronic and thermal Enthalpies -1145.636706 Eh
Sum of electronic and thermal Free Energies -1145.692788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1683 -0.1940 -0.0027 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0196 -82.5602 -77.3520 3.7075 0.0371 0.0156

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