GENERAL INFO

Title: 000208882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 8 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: -2058.45495044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0387 0.0938 -0.0740 3.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3555 -163.9994 -164.8397 -8.3122 8.8402 -0.4247

JOB |

Energies

Energy Value Units
SCF Done: -2058.45491014 Eh
Zero-point correction 0.392693 Eh
Thermal correction to Energy 0.423163 Eh
Thermal correction to Enthalpy 0.424108 Eh
Thermal correction to Gibbs Free Energy 0.329552 Eh
Sum of electronic and zero-point Energies -2058.062217 Eh
Sum of electronic and thermal Energies -2058.031747 Eh
Sum of electronic and thermal Enthalpies -2058.030802 Eh
Sum of electronic and thermal Free Energies -2058.125358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8371 -1.0630 -0.2661 3.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6338 -165.8737 -167.1147 -1.8468 -11.7157 -4.8715

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