GENERAL INFO

Title: 000019922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 5 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: -1283.80047014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6657 1.8885 -2.1556 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9677 -123.5657 -127.8273 8.5214 -2.2839 0.5456

JOB |

Energies

Energy Value Units
SCF Done: -1283.80049002 Eh
Zero-point correction 0.375943 Eh
Thermal correction to Energy 0.401531 Eh
Thermal correction to Enthalpy 0.402475 Eh
Thermal correction to Gibbs Free Energy 0.316267 Eh
Sum of electronic and zero-point Energies -1283.424547 Eh
Sum of electronic and thermal Energies -1283.398959 Eh
Sum of electronic and thermal Enthalpies -1283.398015 Eh
Sum of electronic and thermal Free Energies -1283.484223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 1.7526 -2.1773 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5023 -124.7436 -127.9852 7.1454 -1.9370 0.8656

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