| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2[nH+]c(cc(=O)n2c1)CN(CC=C)Cc3ccc(s3)Cl |
| Molar mass | 367.14851 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.61313 |
| Number of basis functions | 420 |
| Zero Point Vibrational Energy | 0.459241 |
| InChI | InChI=1/C18H26ClN3OS/c1-3-8-22(12-18(22)7-6-15(19)24-18)11-14-9-17(23)21-10-13(2)4-5-16(21)20-14/h3,6-7,13-14,16,20H,1,4-5,8-12H2,2H3/t13-,14-,16+,18+/m0/s1 |
| Number of occupied orbitals | 97 |
| Energy at 0K | -1790.833696 |
| Input SMILES | C=CCN(Cc1cc(=O)n2c([nH+]1)ccc(c2)C)Cc1ccc(s1)Cl |
| Number of orbitals | 420 |
| Number of virtual orbitals | 323 |
| Standard InChI | InChI=1S/C18H26ClN3OS/c1-3-8-22(12-18(22)7-6-15(19)24-18)11-14-9-17(23)21-10-13(2)4-5-16(21)20-14/h3,6-7,13-14,16,20H,1,4-5,8-12H2,2H3/t13-,14-,16+,18+/m0/s1 |
| Total Energy | -1790.812014 |
| Entropy | 2.513030D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1790.81107 |
| Standard InChI Key | InChIKey=NCPDVPYTXAWRMO-KJGCVMFHSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@H]2N[C@@H](CC(=O)N2C1)C[N]3(CC=C)C[C@@]34S[C](Cl)C=C4 |
| SMILES | C=CC[N]1(C[C@H]2N[C@H]3CC[C@@H](CN3C(=O)C2)C)C[C@@]21C=[CH][C](S2)[Cl] |
| Gibbs energy | -1790.885996 |
| Thermal correction to Energy | 0.480923 |
| Thermal correction to Enthalpy | 0.481867 |
| Thermal correction to Gibbs energy | 0.406941 |
