GENERAL INFO

Title: 000127284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 10 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: -2170.63843110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5016 -0.5240 -2.5365 8.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8622 -167.8180 -187.7059 1.9693 -5.4351 -2.0737

JOB |

Energies

Energy Value Units
SCF Done: -2170.63843051 Eh
Zero-point correction 0.393002 Eh
Thermal correction to Energy 0.425328 Eh
Thermal correction to Enthalpy 0.426272 Eh
Thermal correction to Gibbs Free Energy 0.325389 Eh
Sum of electronic and zero-point Energies -2170.245428 Eh
Sum of electronic and thermal Energies -2170.213103 Eh
Sum of electronic and thermal Enthalpies -2170.212159 Eh
Sum of electronic and thermal Free Energies -2170.313041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9992 -0.1944 3.8667 8.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6308 -167.9683 -189.0799 -1.9781 -0.0501 2.6628

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