GENERAL INFO

Title: 000282143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191534
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: -1755.34648023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0871 1.5475 3.3780 7.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8642 -166.4576 -145.7723 42.2717 -0.3255 5.1182

JOB |

Energies

Energy Value Units
SCF Done: -1755.34640246 Eh
Zero-point correction 0.343439 Eh
Thermal correction to Energy 0.369141 Eh
Thermal correction to Enthalpy 0.370085 Eh
Thermal correction to Gibbs Free Energy 0.285403 Eh
Sum of electronic and zero-point Energies -1755.002964 Eh
Sum of electronic and thermal Energies -1754.977261 Eh
Sum of electronic and thermal Enthalpies -1754.976317 Eh
Sum of electronic and thermal Free Energies -1755.061000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1473 -1.0662 3.4540 7.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6530 -160.2106 -145.3754 43.0699 1.3685 -4.3638

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