GENERAL INFO

Title: 000051832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34282
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: -1247.67276264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5985 -3.0421 -0.4259 5.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0692 -122.3652 -131.0380 -4.3635 -5.2609 -3.7739

JOB |

Energies

Energy Value Units
SCF Done: -1247.67277273 Eh
Zero-point correction 0.386791 Eh
Thermal correction to Energy 0.410829 Eh
Thermal correction to Enthalpy 0.411774 Eh
Thermal correction to Gibbs Free Energy 0.328588 Eh
Sum of electronic and zero-point Energies -1247.285982 Eh
Sum of electronic and thermal Energies -1247.261943 Eh
Sum of electronic and thermal Enthalpies -1247.260999 Eh
Sum of electronic and thermal Free Energies -1247.344185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6822 -2.8906 -0.5543 5.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7948 -121.4151 -131.3667 -2.1599 -6.1625 -3.7170

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