GENERAL INFO

Title: 000105828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -940.777328875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3120 -0.2381 0.0227 0.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2755 -96.0908 -87.5520 4.1245 0.1183 -0.2012

JOB |

Energies

Energy Value Units
SCF Done: -940.777329244 Eh
Zero-point correction 0.283602 Eh
Thermal correction to Energy 0.301606 Eh
Thermal correction to Enthalpy 0.302550 Eh
Thermal correction to Gibbs Free Energy 0.232161 Eh
Sum of electronic and zero-point Energies -940.493727 Eh
Sum of electronic and thermal Energies -940.475723 Eh
Sum of electronic and thermal Enthalpies -940.474779 Eh
Sum of electronic and thermal Free Energies -940.545168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3116 0.2382 0.0267 0.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2410 -96.0747 -87.5479 4.0612 -0.0798 0.0683

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