Скачать или смотреть C3H8S, 2-Propanethiol, Geometry optimization and IR spectrum in 1 minute, SPEED UP

A speed-up simulation example from drawing molecular geometry to visualization of the IR spectrum.
All done by FREE programs!

Here is the details of the simulation:
Hartree-Fock and SV / Hartree-Fock ve SV
UFF - Universal Force Field
IR - Infrared Spectrum
Geometry Optimization / Geometri Optimizasyonu
ORCA 5.0.1, https://orcaforum.kofo.mpg.de/app.php...
Avogadro 1.2.0, https://avogadro.cc/
Notepad++ 8.1.4, https://notepad-plus-plus.org/
gnuplot 5.4 patch level 2, http://www.gnuplot.info/
C3 H8 S
#Computation #Quantum #spectroscopy #ORCA #Avogadro #gnuplot #Structure 3D Structure

Resources for more information
https://webbook.nist.gov/cgi/cbook.cg...
https://www.chemspider.com/Chemical-S...
https://pubchem.ncbi.nlm.nih.gov/comp...
https://www.ebi.ac.uk/chebi/searchId....
https://www.wikidata.org/wiki/Q209470

Synonyms;
1-Methylethanethiol
200-861-4 [EINECS]
2-Propanethiol [ACD/Index Name] [ACD/IUPAC Name]
2-Propanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
2-Propanthiol [German] [ACD/IUPAC Name]
3897
605260 [Beilstein]
75-33-2 [RN]
Isopropanethiol
Isopropyl Mercaptan
Isopropylthiol
MFCD00004863 [MDL number]
Propane-2-thiol
TZ7302000
2-Mercaptopropane
2-PROPANE THIOL
2-Propylmercaptan
2-propylmercaptan, iso
2-Propylthiol
EINECS 200-861-4
https://www.ebi.ac.uk/chebi/searchId....
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3
iso-C3H7SH [Formula]
Isopropylmercaptan
Methylthioethane
UN 2402