GENERAL INFO

Title: 000269573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O4S2
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: -1449.48586635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.3018 0.0037 0.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4206 -88.9549 -121.4359 -0.0134 11.7758 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1449.48582871 Eh
Zero-point correction 0.261869 Eh
Thermal correction to Energy 0.280775 Eh
Thermal correction to Enthalpy 0.281719 Eh
Thermal correction to Gibbs Free Energy 0.216947 Eh
Sum of electronic and zero-point Energies -1449.223960 Eh
Sum of electronic and thermal Energies -1449.205054 Eh
Sum of electronic and thermal Enthalpies -1449.204109 Eh
Sum of electronic and thermal Free Energies -1449.268882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.3032 -0.0035 0.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7596 -88.8812 -115.0966 0.0213 6.9201 0.0243

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