GENERAL INFO

Title: 000088528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 2 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: -1098.89869421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5073 5.5454 1.1904 6.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8127 -120.7333 -117.3692 35.2171 9.5876 -0.3610

JOB |

Energies

Energy Value Units
SCF Done: -1098.89860598 Eh
Zero-point correction 0.417019 Eh
Thermal correction to Energy 0.439325 Eh
Thermal correction to Enthalpy 0.440269 Eh
Thermal correction to Gibbs Free Energy 0.361896 Eh
Sum of electronic and zero-point Energies -1098.481587 Eh
Sum of electronic and thermal Energies -1098.459281 Eh
Sum of electronic and thermal Enthalpies -1098.458337 Eh
Sum of electronic and thermal Free Energies -1098.536710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4576 -4.4964 3.4924 6.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5610 -120.3791 -118.4764 -28.9084 19.5910 1.8295

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