GENERAL INFO

Title: 000262793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4S2
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: -1448.61963322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2175 -0.0117 -0.0272 0.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0099 -114.4398 -104.9523 -2.6945 2.8627 -4.9093

JOB |

Energies

Energy Value Units
SCF Done: -1448.61962694 Eh
Zero-point correction 0.242669 Eh
Thermal correction to Energy 0.262384 Eh
Thermal correction to Enthalpy 0.263328 Eh
Thermal correction to Gibbs Free Energy 0.186805 Eh
Sum of electronic and zero-point Energies -1448.376958 Eh
Sum of electronic and thermal Energies -1448.357243 Eh
Sum of electronic and thermal Enthalpies -1448.356299 Eh
Sum of electronic and thermal Free Energies -1448.432822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2185 -0.0220 -0.0118 0.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1402 -115.8353 -103.4421 0.2838 4.3497 3.0866

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