GENERAL INFO

Title: 000249914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O4S2
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: -1489.97376590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0099 -3.5753 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8815 -129.1633 -115.8223 -24.0959 -0.0719 -0.0538

JOB |

Energies

Energy Value Units
SCF Done: -1489.97379479 Eh
Zero-point correction 0.307565 Eh
Thermal correction to Energy 0.330163 Eh
Thermal correction to Enthalpy 0.331107 Eh
Thermal correction to Gibbs Free Energy 0.257278 Eh
Sum of electronic and zero-point Energies -1489.666230 Eh
Sum of electronic and thermal Energies -1489.643632 Eh
Sum of electronic and thermal Enthalpies -1489.642688 Eh
Sum of electronic and thermal Free Energies -1489.716516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 3.5752 -0.0035 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8547 -113.2263 -127.1905 -0.0217 -24.7950 -0.0073

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