GENERAL INFO

Title: 000261140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O6S4
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: -2701.51801075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3540 1.3545 1.9509 9.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8691 -196.8266 -196.6643 -39.6333 15.6240 2.5716

JOB |

Energies

Energy Value Units
SCF Done: -2701.51795309 Eh
Zero-point correction 0.343541 Eh
Thermal correction to Energy 0.371347 Eh
Thermal correction to Enthalpy 0.372291 Eh
Thermal correction to Gibbs Free Energy 0.280189 Eh
Sum of electronic and zero-point Energies -2701.174412 Eh
Sum of electronic and thermal Energies -2701.146606 Eh
Sum of electronic and thermal Enthalpies -2701.145662 Eh
Sum of electronic and thermal Free Energies -2701.237764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6326 0.0528 -0.5865 9.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2806 -182.7792 -202.3914 36.3030 23.6388 -2.4741

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