GENERAL INFO

Title: 000086787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -1172.75936511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3881 5.8482 -0.1885 6.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8951 -136.8882 -113.8456 -16.3753 -2.1285 -5.0487

JOB |

Energies

Energy Value Units
SCF Done: -1172.75926928 Eh
Zero-point correction 0.398978 Eh
Thermal correction to Energy 0.420852 Eh
Thermal correction to Enthalpy 0.421796 Eh
Thermal correction to Gibbs Free Energy 0.344656 Eh
Sum of electronic and zero-point Energies -1172.360291 Eh
Sum of electronic and thermal Energies -1172.338417 Eh
Sum of electronic and thermal Enthalpies -1172.337473 Eh
Sum of electronic and thermal Free Energies -1172.414613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6111 5.7041 0.3785 6.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2259 -135.6298 -115.5002 -15.2476 -3.1776 -8.3416

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