GENERAL INFO

Title: 000111733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -1058.52997281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9839 0.1590 -0.1549 1.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3994 -117.0853 -107.4658 -4.1192 0.0348 -1.1732

JOB |

Energies

Energy Value Units
SCF Done: -1058.52997014 Eh
Zero-point correction 0.364970 Eh
Thermal correction to Energy 0.386802 Eh
Thermal correction to Enthalpy 0.387746 Eh
Thermal correction to Gibbs Free Energy 0.308681 Eh
Sum of electronic and zero-point Energies -1058.165000 Eh
Sum of electronic and thermal Energies -1058.143168 Eh
Sum of electronic and thermal Enthalpies -1058.142224 Eh
Sum of electronic and thermal Free Energies -1058.221289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9856 -0.1223 -0.1664 1.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7991 -116.8946 -107.4817 -3.9519 0.0368 1.2212

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