GENERAL INFO

Title: 000270320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4S2
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: -1524.40462644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8141 -6.2410 -1.9490 8.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9590 -125.9629 -119.1887 0.9615 15.4198 -5.0639

JOB |

Energies

Energy Value Units
SCF Done: -1524.40469387 Eh
Zero-point correction 0.250155 Eh
Thermal correction to Energy 0.270587 Eh
Thermal correction to Enthalpy 0.271531 Eh
Thermal correction to Gibbs Free Energy 0.199364 Eh
Sum of electronic and zero-point Energies -1524.154539 Eh
Sum of electronic and thermal Energies -1524.134107 Eh
Sum of electronic and thermal Enthalpies -1524.133163 Eh
Sum of electronic and thermal Free Energies -1524.205330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4535 -1.2261 2.9773 8.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1435 -122.2531 -115.7361 -4.7203 13.2550 -4.4812

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