GENERAL INFO

Title: 000264253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O6S2
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: -1983.91081752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 -1.2979 -0.0437 1.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5391 -160.6969 -191.8960 0.3734 -20.9938 -0.3338

JOB |

Energies

Energy Value Units
SCF Done: -1983.91081756 Eh
Zero-point correction 0.391898 Eh
Thermal correction to Energy 0.420444 Eh
Thermal correction to Enthalpy 0.421389 Eh
Thermal correction to Gibbs Free Energy 0.331858 Eh
Sum of electronic and zero-point Energies -1983.518919 Eh
Sum of electronic and thermal Energies -1983.490373 Eh
Sum of electronic and thermal Enthalpies -1983.489429 Eh
Sum of electronic and thermal Free Energies -1983.578960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 -1.2973 0.0578 1.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5433 -160.5569 -191.8962 -0.6176 -20.9935 0.0131

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