GENERAL INFO

Title: 000191022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 O 4 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: -1398.94215926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8465 -2.3515 -3.2643 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0758 -143.3185 -141.4690 10.4755 9.0192 5.3521

JOB |

Energies

Energy Value Units
SCF Done: -1398.94222541 Eh
Zero-point correction 0.399352 Eh
Thermal correction to Energy 0.425540 Eh
Thermal correction to Enthalpy 0.426484 Eh
Thermal correction to Gibbs Free Energy 0.341747 Eh
Sum of electronic and zero-point Energies -1398.542873 Eh
Sum of electronic and thermal Energies -1398.516685 Eh
Sum of electronic and thermal Enthalpies -1398.515741 Eh
Sum of electronic and thermal Free Energies -1398.600478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -4.3243 0.9447 4.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4596 -148.0574 -146.3174 -8.2079 4.8756 -3.4846

Report data Creative Commons License
This HTML file Creative Commons License