GENERAL INFO

Title: 000090444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 4 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: -1838.72336088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.8562 -0.0031 3.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7512 -155.2574 -165.4149 -0.0227 18.3837 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1838.72339946 Eh
Zero-point correction 0.477570 Eh
Thermal correction to Energy 0.506103 Eh
Thermal correction to Enthalpy 0.507047 Eh
Thermal correction to Gibbs Free Energy 0.414546 Eh
Sum of electronic and zero-point Energies -1838.245829 Eh
Sum of electronic and thermal Energies -1838.217297 Eh
Sum of electronic and thermal Enthalpies -1838.216353 Eh
Sum of electronic and thermal Free Energies -1838.308854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.8561 0.0030 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2358 -156.4439 -165.9302 0.0096 19.2710 -0.0007

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