GENERAL INFO

Title: 000284506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O5S2
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: -1755.36409963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9988 2.6951 -1.9987 3.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6730 -157.9677 -161.1299 -15.7203 13.2485 17.5233

JOB |

Energies

Energy Value Units
SCF Done: -1755.36399108 Eh
Zero-point correction 0.343867 Eh
Thermal correction to Energy 0.368601 Eh
Thermal correction to Enthalpy 0.369545 Eh
Thermal correction to Gibbs Free Energy 0.289746 Eh
Sum of electronic and zero-point Energies -1755.020124 Eh
Sum of electronic and thermal Energies -1754.995390 Eh
Sum of electronic and thermal Enthalpies -1754.994446 Eh
Sum of electronic and thermal Free Energies -1755.074245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0099 -1.0369 -2.2630 3.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6842 -166.2577 -161.3257 0.9594 -4.1096 -22.1677

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