GENERAL INFO

Title: 000298059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O6S2
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: -1983.90054145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4026 5.4391 5.5826 10.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2804 -139.9585 -191.0519 2.5823 2.4725 -7.9357

JOB |

Energies

Energy Value Units
SCF Done: -1983.90050747 Eh
Zero-point correction 0.392655 Eh
Thermal correction to Energy 0.422136 Eh
Thermal correction to Enthalpy 0.423080 Eh
Thermal correction to Gibbs Free Energy 0.324489 Eh
Sum of electronic and zero-point Energies -1983.507853 Eh
Sum of electronic and thermal Energies -1983.478371 Eh
Sum of electronic and thermal Enthalpies -1983.477427 Eh
Sum of electronic and thermal Free Energies -1983.576018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5384 2.9584 -3.9763 10.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1466 -138.9277 -188.3110 5.8106 5.6164 0.9666

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