GENERAL INFO

Title: 000240635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O4S2
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: -1527.99637348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 2.9581 6.7969 7.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4520 -117.1249 -127.1335 -7.7366 9.4745 6.4753

JOB |

Energies

Energy Value Units
SCF Done: -1527.99640350 Eh
Zero-point correction 0.318535 Eh
Thermal correction to Energy 0.340230 Eh
Thermal correction to Enthalpy 0.341174 Eh
Thermal correction to Gibbs Free Energy 0.266507 Eh
Sum of electronic and zero-point Energies -1527.677869 Eh
Sum of electronic and thermal Energies -1527.656174 Eh
Sum of electronic and thermal Enthalpies -1527.655229 Eh
Sum of electronic and thermal Free Energies -1527.729896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2439 3.4955 -6.5366 7.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5134 -116.1454 -126.4685 7.4914 9.1213 -5.8870

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