GENERAL INFO

Title: 000074805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1102.25749617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 3.8999 1.9121 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0669 -131.7105 -120.6519 0.0129 0.0087 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -1102.25742801 Eh
Zero-point correction 0.467846 Eh
Thermal correction to Energy 0.491804 Eh
Thermal correction to Enthalpy 0.492748 Eh
Thermal correction to Gibbs Free Energy 0.410957 Eh
Sum of electronic and zero-point Energies -1101.789582 Eh
Sum of electronic and thermal Energies -1101.765624 Eh
Sum of electronic and thermal Enthalpies -1101.764680 Eh
Sum of electronic and thermal Free Energies -1101.846471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -0.9440 -4.2396 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0653 -124.7542 -128.1669 0.0012 -0.0108 -5.0510

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