GENERAL INFO

Title: 000172719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 3 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: -1365.42733087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 4.0733 1.0737 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2908 -146.5191 -152.3776 22.5964 0.9653 -7.9990

JOB |

Energies

Energy Value Units
SCF Done: -1365.42727476 Eh
Zero-point correction 0.470570 Eh
Thermal correction to Energy 0.498823 Eh
Thermal correction to Enthalpy 0.499767 Eh
Thermal correction to Gibbs Free Energy 0.406786 Eh
Sum of electronic and zero-point Energies -1364.956704 Eh
Sum of electronic and thermal Energies -1364.928452 Eh
Sum of electronic and thermal Enthalpies -1364.927508 Eh
Sum of electronic and thermal Free Energies -1365.020489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 3.9861 1.3656 4.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2828 -143.4657 -153.5869 22.3099 2.7600 -7.4575

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