GENERAL INFO

Title: 000270409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O4S2
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: -1529.19939221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5953 -0.8553 1.9920 6.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2107 -132.4984 -113.8706 -1.6560 -11.2765 0.8533

JOB |

Energies

Energy Value Units
SCF Done: -1529.19929886 Eh
Zero-point correction 0.336834 Eh
Thermal correction to Energy 0.361136 Eh
Thermal correction to Enthalpy 0.362080 Eh
Thermal correction to Gibbs Free Energy 0.282094 Eh
Sum of electronic and zero-point Energies -1528.862464 Eh
Sum of electronic and thermal Energies -1528.838163 Eh
Sum of electronic and thermal Enthalpies -1528.837218 Eh
Sum of electronic and thermal Free Energies -1528.917205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0301 3.0041 3.2778 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2077 -112.1235 -126.8687 -3.9955 -2.9012 9.9371

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