GENERAL INFO

Title: 000272472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171219
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: -1448.20769220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2324 -1.8665 -0.1893 1.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5422 -121.7178 -107.5999 5.6366 2.6434 5.1064

JOB |

Energies

Energy Value Units
SCF Done: -1448.20769346 Eh
Zero-point correction 0.229438 Eh
Thermal correction to Energy 0.246012 Eh
Thermal correction to Enthalpy 0.246956 Eh
Thermal correction to Gibbs Free Energy 0.184178 Eh
Sum of electronic and zero-point Energies -1447.978256 Eh
Sum of electronic and thermal Energies -1447.961681 Eh
Sum of electronic and thermal Enthalpies -1447.960737 Eh
Sum of electronic and thermal Free Energies -1448.023516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1944 1.8745 -0.1563 1.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6670 -117.8861 -107.9737 12.4450 -0.1538 -4.8639

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