GENERAL INFO

Title: 000298232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O14S4
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: -3075.03433518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7834 0.1051 -5.5414 7.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0327 -189.1118 -189.6262 5.7565 -3.9886 -5.3787

JOB |

Energies

Energy Value Units
SCF Done: -3075.03421170 Eh
Zero-point correction 0.353530 Eh
Thermal correction to Energy 0.389446 Eh
Thermal correction to Enthalpy 0.390390 Eh
Thermal correction to Gibbs Free Energy 0.285744 Eh
Sum of electronic and zero-point Energies -3074.680682 Eh
Sum of electronic and thermal Energies -3074.644766 Eh
Sum of electronic and thermal Enthalpies -3074.643822 Eh
Sum of electronic and thermal Free Energies -3074.748468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5878 0.3934 5.6912 7.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.8111 -189.7316 -189.4377 -12.4963 -1.8857 5.3210

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