GENERAL INFO

Title: 000244993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O6S2
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: -1677.06478574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5583 1.6324 0.4705 2.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0822 -116.5033 -131.7174 -4.8458 -16.9210 -5.1275

JOB |

Energies

Energy Value Units
SCF Done: -1677.06496704 Eh
Zero-point correction 0.306622 Eh
Thermal correction to Energy 0.328084 Eh
Thermal correction to Enthalpy 0.329029 Eh
Thermal correction to Gibbs Free Energy 0.256513 Eh
Sum of electronic and zero-point Energies -1676.758345 Eh
Sum of electronic and thermal Energies -1676.736883 Eh
Sum of electronic and thermal Enthalpies -1676.735938 Eh
Sum of electronic and thermal Free Energies -1676.808454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8041 1.3766 0.4004 2.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4042 -154.4594 -128.7651 8.8194 5.5303 -13.8185

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