GENERAL INFO

Title: 000097461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 2 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: -1609.78707360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3474 -5.4679 -2.2255 5.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0354 -157.6258 -146.6374 -27.4382 -14.3598 0.9483

JOB |

Energies

Energy Value Units
SCF Done: -1609.78703165 Eh
Zero-point correction 0.411868 Eh
Thermal correction to Energy 0.436633 Eh
Thermal correction to Enthalpy 0.437577 Eh
Thermal correction to Gibbs Free Energy 0.353007 Eh
Sum of electronic and zero-point Energies -1609.375163 Eh
Sum of electronic and thermal Energies -1609.350398 Eh
Sum of electronic and thermal Enthalpies -1609.349454 Eh
Sum of electronic and thermal Free Energies -1609.434025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9204 5.4164 -2.1876 5.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6497 -139.6895 -153.5792 31.0023 -9.0894 4.6163

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