GENERAL INFO

Title: 000051834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1247.67445393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5686 4.1998 -0.2952 5.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9441 -146.4062 -129.9294 8.8118 0.9282 0.6967

JOB |

Energies

Energy Value Units
SCF Done: -1247.67442285 Eh
Zero-point correction 0.386132 Eh
Thermal correction to Energy 0.409645 Eh
Thermal correction to Enthalpy 0.410590 Eh
Thermal correction to Gibbs Free Energy 0.330373 Eh
Sum of electronic and zero-point Energies -1247.288290 Eh
Sum of electronic and thermal Energies -1247.264777 Eh
Sum of electronic and thermal Enthalpies -1247.263833 Eh
Sum of electronic and thermal Free Energies -1247.344050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9795 3.8190 0.2016 5.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4841 -144.0747 -129.9391 -9.1297 1.2217 -0.3292

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