GENERAL INFO

Title: 000253890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O4S
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: -1130.12351925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9348 -2.5789 -0.7183 7.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2383 -109.4629 -102.9416 10.3047 1.9558 -7.5188

JOB |

Energies

Energy Value Units
SCF Done: -1130.12339295 Eh
Zero-point correction 0.315720 Eh
Thermal correction to Energy 0.334483 Eh
Thermal correction to Enthalpy 0.335427 Eh
Thermal correction to Gibbs Free Energy 0.268698 Eh
Sum of electronic and zero-point Energies -1129.807673 Eh
Sum of electronic and thermal Energies -1129.788910 Eh
Sum of electronic and thermal Enthalpies -1129.787966 Eh
Sum of electronic and thermal Free Energies -1129.854695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4307 -0.0808 0.2042 7.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2837 -105.5519 -102.8867 0.9274 1.3017 6.5086

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