GENERAL INFO

Title: 000284505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O7S2
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: -1713.00007896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1976 -2.8942 1.1516 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7014 -105.6578 -146.8909 -0.5137 -26.1074 -4.6477

JOB |

Energies

Energy Value Units
SCF Done: -1713.00002249 Eh
Zero-point correction 0.277667 Eh
Thermal correction to Energy 0.301506 Eh
Thermal correction to Enthalpy 0.302450 Eh
Thermal correction to Gibbs Free Energy 0.224292 Eh
Sum of electronic and zero-point Energies -1712.722355 Eh
Sum of electronic and thermal Energies -1712.698517 Eh
Sum of electronic and thermal Enthalpies -1712.697572 Eh
Sum of electronic and thermal Free Energies -1712.775730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9157 -0.2910 -1.0756 3.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5931 -150.5360 -145.1617 2.4168 2.6347 26.1672

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