GENERAL INFO

Title: 000272475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171214
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: -1448.20684401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7476 -1.6011 1.0585 2.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8536 -104.2804 -109.8265 4.3705 -13.2560 -4.9768

JOB |

Energies

Energy Value Units
SCF Done: -1448.20689915 Eh
Zero-point correction 0.229380 Eh
Thermal correction to Energy 0.246004 Eh
Thermal correction to Enthalpy 0.246948 Eh
Thermal correction to Gibbs Free Energy 0.183923 Eh
Sum of electronic and zero-point Energies -1447.977519 Eh
Sum of electronic and thermal Energies -1447.960895 Eh
Sum of electronic and thermal Enthalpies -1447.959951 Eh
Sum of electronic and thermal Free Energies -1448.022976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9463 -1.3249 1.0938 2.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6603 -104.8275 -105.3661 0.3271 -12.7487 -6.8259

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