GENERAL INFO

Title: 000089128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -980.028107309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9630 0.1579 -0.0061 1.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8258 -103.8204 -94.1403 -3.4922 0.0428 -0.1977

JOB |

Energies

Energy Value Units
SCF Done: -980.028105425 Eh
Zero-point correction 0.309908 Eh
Thermal correction to Energy 0.328872 Eh
Thermal correction to Enthalpy 0.329817 Eh
Thermal correction to Gibbs Free Energy 0.258342 Eh
Sum of electronic and zero-point Energies -979.718197 Eh
Sum of electronic and thermal Energies -979.699233 Eh
Sum of electronic and thermal Enthalpies -979.698289 Eh
Sum of electronic and thermal Free Energies -979.769764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9663 0.1093 0.0135 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2742 -103.6302 -94.1369 3.4216 0.1086 0.0210

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