GENERAL INFO

Title: 000059204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 1 S 1
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: -1211.71169808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0603 0.0499 0.7017 1.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9614 -129.4277 -134.7800 -16.1455 -9.1974 0.1291

JOB |

Energies

Energy Value Units
SCF Done: -1211.71170886 Eh
Zero-point correction 0.402167 Eh
Thermal correction to Energy 0.422311 Eh
Thermal correction to Enthalpy 0.423256 Eh
Thermal correction to Gibbs Free Energy 0.354463 Eh
Sum of electronic and zero-point Energies -1211.309542 Eh
Sum of electronic and thermal Energies -1211.289397 Eh
Sum of electronic and thermal Enthalpies -1211.288453 Eh
Sum of electronic and thermal Free Energies -1211.357246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0607 0.0303 0.7020 1.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3261 -128.2712 -134.8099 -15.9214 -8.5287 0.3425

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