GENERAL INFO

Title: 000083501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55355
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: -980.025540636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3452 0.2725 1.3342 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7920 -103.7914 -94.8947 3.8344 -4.1337 -2.9114

JOB |

Energies

Energy Value Units
SCF Done: -980.025549703 Eh
Zero-point correction 0.309432 Eh
Thermal correction to Energy 0.328484 Eh
Thermal correction to Enthalpy 0.329428 Eh
Thermal correction to Gibbs Free Energy 0.256813 Eh
Sum of electronic and zero-point Energies -979.716118 Eh
Sum of electronic and thermal Energies -979.697066 Eh
Sum of electronic and thermal Enthalpies -979.696122 Eh
Sum of electronic and thermal Free Energies -979.768737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3476 -0.1140 1.3546 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1925 -102.9361 -95.3413 5.6301 3.2529 3.9177

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