| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1)S(=O)(=O)N2CCC[C@@H]2C(=O)Nc3c(c4c(s3)CCCCC4)C#N |
| Molar mass | 435.07451 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53263 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.413817 |
| InChI | InChI=1/C19H21N3O3S3/c20-12-14-13-6-2-1-3-8-16(13)27-19(14)21-18(23)15-7-4-10-22(15)28(24,25)17-9-5-11-26-17/h5,9,11,15H,1-4,6-8,10H2,(H,21,23)/t15-/m1/s1/f/h21H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2311.690644 |
| Input SMILES | N#Cc1c(sc2c1CCCCC2)NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C19H21N3O3S3/c20-12-14-13-6-2-1-3-8-16(13)27-19(14)21-18(23)15-7-4-10-22(15)28(24,25)17-9-5-11-26-17/h5,9,11,15H,1-4,6-8,10H2,(H,21,23)/t15-/m1/s1 |
| Total Energy | -2311.665886 |
| Entropy | 2.855710D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2311.664942 |
| Standard InChI Key | InChIKey=ZJMNBSUIAUQQRZ-OAHLLOKOSA-N |
| Final Isomeric SMILES | [O][S](=O)(N1CCC[C@@H]1C(=O)N[C]2SC3=C(CCCCC3)[C]2C#N)c4sccc4 |
| SMILES | N#C[C]1[C](SC2=[C]1CCCCC2)NC(=O)[C@H]1CCCN1[S@]([O])(=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2311.750085 |
| Thermal correction to Energy | 0.438574 |
| Thermal correction to Enthalpy | 0.439518 |
| Thermal correction to Gibbs energy | 0.354375 |
