| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)[C@H]3[C@@H]4CC=C[C@@H]4c5cc(ccc5N3)S(=O)(=O)N6CCCCCC6 |
| Molar mass | 447.19805 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17835 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.550846 |
| InChI | InChI=1/C26H29N3O2S/c30-32(31,29-14-5-1-2-6-15-29)18-12-13-25-22(16-18)19-9-7-10-21(19)26(28-25)23-17-27-24-11-4-3-8-20(23)24/h3-4,7-9,11-13,16-17,19,21,26-28H,1-2,5-6,10,14-15H2/t19-,21+,26+/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1711.411639 |
| Input SMILES | O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1c[nH]c2c1cccc2)N1CCCCCC1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H29N3O2S/c30-32(31,29-14-5-1-2-6-15-29)18-12-13-25-22(16-18)19-9-7-10-21(19)26(28-25)23-17-27-24-11-4-3-8-20(23)24/h3-4,7-9,11-13,16-17,19,21,26-28H,1-2,5-6,10,14-15H2/t19-,21+,26+/m0/s1 |
| Total Energy | -1711.386492 |
| Entropy | 2.845615D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1711.385548 |
| Standard InChI Key | InChIKey=WNLLXUBQVMVREA-JDRJUVJTSA-N |
| Final Isomeric SMILES | [O][S](=O)([C]1[CH][CH][C]2N[C@H]([C@@H]3CC=C[C@@H]3[C]2[CH]1)C4=CN[C]5[CH][CH][CH][CH][C]45)N6CCCCCC6 |
| SMILES | O=[S@@]([O])([C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@H]1[C@@H](N2)[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)N1CCCCCC1 |
| Gibbs energy | -1711.47039 |
| Thermal correction to Energy | 0.575994 |
| Thermal correction to Enthalpy | 0.576938 |
| Thermal correction to Gibbs energy | 0.492096 |
