GENERAL INFO

Title: 000198224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 1 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: -1097.54503466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1046 -2.1551 -1.4072 2.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3472 -112.1814 -123.7523 5.4256 -6.0975 -0.3960

JOB |

Energies

Energy Value Units
SCF Done: -1097.54505592 Eh
Zero-point correction 0.378922 Eh
Thermal correction to Energy 0.401007 Eh
Thermal correction to Enthalpy 0.401951 Eh
Thermal correction to Gibbs Free Energy 0.327563 Eh
Sum of electronic and zero-point Energies -1097.166134 Eh
Sum of electronic and thermal Energies -1097.144049 Eh
Sum of electronic and thermal Enthalpies -1097.143105 Eh
Sum of electronic and thermal Free Energies -1097.217493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 2.1102 -1.4756 2.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0699 -111.6486 -122.4732 6.1255 6.8794 0.7878

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