GENERAL INFO

Title: 000084697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 1 S 2
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: -1381.35300306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 -0.2039 -0.0023 2.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3141 -122.4349 -115.7059 -4.8165 0.1296 0.1625

JOB |

Energies

Energy Value Units
SCF Done: -1381.35300980 Eh
Zero-point correction 0.364152 Eh
Thermal correction to Energy 0.385705 Eh
Thermal correction to Enthalpy 0.386650 Eh
Thermal correction to Gibbs Free Energy 0.309421 Eh
Sum of electronic and zero-point Energies -1380.988858 Eh
Sum of electronic and thermal Energies -1380.967304 Eh
Sum of electronic and thermal Enthalpies -1380.966360 Eh
Sum of electronic and thermal Free Energies -1381.043588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2572 -0.2006 0.0046 2.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8283 -122.4210 -115.7022 4.6234 0.0315 0.0288

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