GENERAL INFO

Title: 000245188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148643
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: -1490.22405308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6047 2.2620 0.1002 2.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0367 -108.7357 -113.4359 1.6623 -10.7513 0.2957

JOB |

Energies

Energy Value Units
SCF Done: -1490.22405496 Eh
Zero-point correction 0.315217 Eh
Thermal correction to Energy 0.336707 Eh
Thermal correction to Enthalpy 0.337651 Eh
Thermal correction to Gibbs Free Energy 0.263956 Eh
Sum of electronic and zero-point Energies -1489.908837 Eh
Sum of electronic and thermal Energies -1489.887348 Eh
Sum of electronic and thermal Enthalpies -1489.886404 Eh
Sum of electronic and thermal Free Energies -1489.960099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7566 2.1456 0.0966 2.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0105 -108.3583 -113.3254 1.9006 -10.8383 -0.3771

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