GENERAL INFO

Title: 000243919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O5S2
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: -1675.97898442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1311 4.7583 4.5811 6.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7561 -124.5205 -129.1641 5.9174 2.5747 -4.9299

JOB |

Energies

Energy Value Units
SCF Done: -1675.97890640 Eh
Zero-point correction 0.270068 Eh
Thermal correction to Energy 0.291367 Eh
Thermal correction to Enthalpy 0.292311 Eh
Thermal correction to Gibbs Free Energy 0.215899 Eh
Sum of electronic and zero-point Energies -1675.708838 Eh
Sum of electronic and thermal Energies -1675.687540 Eh
Sum of electronic and thermal Enthalpies -1675.686596 Eh
Sum of electronic and thermal Free Energies -1675.763008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8895 4.9439 3.9546 6.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1720 -125.1009 -130.1357 -5.2548 7.3556 -2.0219

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