| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2ccc(cc2)NC(=O)c\3cc4ccccc4o/c3=[NH+]\c5ccc(cc5)S(=O)(=O)N |
| Molar mass | 522.33655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.7019 |
| Number of basis functions | 640 |
| Zero Point Vibrational Energy | 0.811583 |
| InChI | InChI=1/C28H49N3O4S/c29-36(33,34)24-16-14-23(15-17-24)31-28-25(18-21-8-4-5-9-26(21)35-28)27(32)30-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h19-26,28,31H,1-18H2,(H,30,32)(H2,29,33,34)/t20-,21-,22-,23-,24-,25+,26+,28-/m0/s1/f/h30H,29H2 |
| Number of occupied orbitals | 142 |
| Energy at 0K | -1947.585908 |
| Input SMILES | O=C(c1cc2ccccc2o/c/1=[NH+]\c1ccc(cc1)S(=O)(=O)N)Nc1ccc(cc1)c1ccccc1 |
| Number of orbitals | 640 |
| Number of virtual orbitals | 498 |
| Standard InChI | InChI=1S/C28H49N3O4S/c29-36(33,34)24-16-14-23(15-17-24)31-28-25(18-21-8-4-5-9-26(21)35-28)27(32)30-22-12-10-20(11-13-22)19-6-2-1-3-7-19/h19-26,28,31H,1-18H2,(H,30,32)(H2,29,33,34)/t20-,21-,22-,23-,24-,25+,26+,28-/m0/s1 |
| Total Energy | -1947.552666 |
| Entropy | 3.511387D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1947.551722 |
| Standard InChI Key | InChIKey=QBPJGDLQQPTIQG-HYVJZQKCSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C@@H]1CC[C@H](CC1)N[C@H]2O[C@@H]3CCCC[C@H]3C[C@@H]2C(=O)N[C@@H]4CC[C@H](CC4)C5CCCCC5 |
| SMILES | O=C([C@H]1C[C@@H]2CCCC[C@H]2O[C@@H]1N[C@@H]1CC[C@H](CC1)S(=O)(=O)N)N[C@@H]1CC[C@H](CC1)C1CCCCC1 |
| Gibbs energy | -1947.656414 |
| Thermal correction to Energy | 0.844825 |
| Thermal correction to Enthalpy | 0.845769 |
| Thermal correction to Gibbs energy | 0.741076 |
