GENERAL INFO

Title: 000202129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 3 S 2
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: -1684.90486388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9987 4.6082 0.6841 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4561 -159.7769 -148.9707 -17.2828 -3.8137 -2.1197

JOB |

Energies

Energy Value Units
SCF Done: -1684.90484435 Eh
Zero-point correction 0.416067 Eh
Thermal correction to Energy 0.443579 Eh
Thermal correction to Enthalpy 0.444523 Eh
Thermal correction to Gibbs Free Energy 0.351388 Eh
Sum of electronic and zero-point Energies -1684.488778 Eh
Sum of electronic and thermal Energies -1684.461266 Eh
Sum of electronic and thermal Enthalpies -1684.460322 Eh
Sum of electronic and thermal Free Energies -1684.553456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0375 -4.6064 -0.3115 6.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3573 -159.1585 -148.6615 16.8629 2.1425 -0.9829

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