GENERAL INFO

Title: 000287121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3S2
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: -1448.36451858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2064 -0.0060 -0.4199 0.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9720 -106.9759 -114.7392 3.5487 1.1821 2.0007

JOB |

Energies

Energy Value Units
SCF Done: -1448.36453321 Eh
Zero-point correction 0.230388 Eh
Thermal correction to Energy 0.247810 Eh
Thermal correction to Enthalpy 0.248755 Eh
Thermal correction to Gibbs Free Energy 0.182967 Eh
Sum of electronic and zero-point Energies -1448.134145 Eh
Sum of electronic and thermal Energies -1448.116723 Eh
Sum of electronic and thermal Enthalpies -1448.115779 Eh
Sum of electronic and thermal Free Energies -1448.181566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 -0.0208 0.4144 0.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8136 -107.0319 -114.9017 -2.6606 0.2624 -1.4475

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