GENERAL INFO

Title: 000049957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1016.95605327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2630 2.6033 0.1094 4.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4397 -101.7522 -101.5382 12.7311 0.3553 -0.3690

JOB |

Energies

Energy Value Units
SCF Done: -1016.95605355 Eh
Zero-point correction 0.308109 Eh
Thermal correction to Energy 0.327544 Eh
Thermal correction to Enthalpy 0.328488 Eh
Thermal correction to Gibbs Free Energy 0.257105 Eh
Sum of electronic and zero-point Energies -1016.647944 Eh
Sum of electronic and thermal Energies -1016.628510 Eh
Sum of electronic and thermal Enthalpies -1016.627566 Eh
Sum of electronic and thermal Free Energies -1016.698949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2480 2.6243 -0.0233 4.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1806 -101.9404 -101.5224 -11.9540 -0.1412 -0.0038

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