| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)Oc3nc4c(s3)cccc4Cl |
| Molar mass | 436.06821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4891 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.414223 |
| InChI | InChI=1/C20H21ClN2O3S2/c1-2-14-6-8-16(9-7-14)28(24,25)23-12-10-15(11-13-23)26-20-22-19-17(21)4-3-5-18(19)27-20/h3-9,15H,2,10-13H2,1H3 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2357.101688 |
| Input SMILES | CCc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Oc1sc2c(n1)c(Cl)ccc2 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C20H21ClN2O3S2/c1-2-14-6-8-16(9-7-14)28(24,25)23-12-10-15(11-13-23)26-20-22-19-17(21)4-3-5-18(19)27-20/h3-9,15H,2,10-13H2,1H3 |
| Total Energy | -2357.077899 |
| Entropy | 2.805635D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2357.076955 |
| Standard InChI Key | InChIKey=PXMNEPKGKTWGDA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N2CCC(CC2)OC3=N[C]4[C](Cl)[CH][CH][CH][C]4S3 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CC[C@H](CC1)OC1=N[C]2[C]([CH][CH][CH][C]2Cl)S1 |
| Gibbs energy | -2357.160605 |
| Thermal correction to Energy | 0.438011 |
| Thermal correction to Enthalpy | 0.438956 |
| Thermal correction to Gibbs energy | 0.355305 |
