GENERAL INFO

Title: 000134484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1251.26332529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2874 6.6850 -0.6841 6.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0831 -139.7482 -138.6396 48.9883 -4.1896 -2.0891

JOB |

Energies

Energy Value Units
SCF Done: -1251.26337717 Eh
Zero-point correction 0.455028 Eh
Thermal correction to Energy 0.480802 Eh
Thermal correction to Enthalpy 0.481747 Eh
Thermal correction to Gibbs Free Energy 0.394304 Eh
Sum of electronic and zero-point Energies -1250.808349 Eh
Sum of electronic and thermal Energies -1250.782575 Eh
Sum of electronic and thermal Enthalpies -1250.781631 Eh
Sum of electronic and thermal Free Energies -1250.869074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3465 6.5365 -1.5090 6.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1149 -138.6050 -138.2331 45.9017 -9.7616 -1.8639

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