GENERAL INFO

Title: 000014253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1252.46135160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2480 -2.6391 -0.4493 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4631 -142.0812 -139.8317 -22.2099 -4.8442 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -1252.46142262 Eh
Zero-point correction 0.475537 Eh
Thermal correction to Energy 0.503305 Eh
Thermal correction to Enthalpy 0.504249 Eh
Thermal correction to Gibbs Free Energy 0.411662 Eh
Sum of electronic and zero-point Energies -1251.985886 Eh
Sum of electronic and thermal Energies -1251.958118 Eh
Sum of electronic and thermal Enthalpies -1251.957174 Eh
Sum of electronic and thermal Free Energies -1252.049760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2433 2.6751 -0.2050 4.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7110 -142.1723 -139.8104 -21.5121 2.6354 -0.2076

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