| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Cn\2cccc/c2=[NH+]\C(=O)c3cccc(c3)S(=O)(=O)NC[C@H]4CCCO4 |
| Molar mass | 482.30525 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87114 |
| Number of basis functions | 587 |
| Zero Point Vibrational Energy | 0.741844 |
| InChI | InChI=1/C25H44N3O4S/c1-19-10-12-20(13-11-19)18-28-14-3-2-9-24(28)27-25(29)21-6-4-8-23(16-21)33(30,31)26-17-22-7-5-15-32-22/h19-23,26H,2-18H2,1H3,(H,27,29)/t19-,20-,21-,22+,23-/m0/s1/f/h27H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1831.682278 |
| Input SMILES | Cc1ccc(cc1)Cn1cccc/c/1=[NH+]\C(=O)c1cccc(c1)S(=O)(=O)NC[C@H]1CCCO1 |
| Number of orbitals | 587 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C25H44N3O4S/c1-19-10-12-20(13-11-19)18-28-14-3-2-9-24(28)27-25(29)21-6-4-8-23(16-21)33(30,31)26-17-22-7-5-15-32-22/h19-23,26H,2-18H2,1H3,(H,27,29)/t19-,20-,21-,22+,23-/m0/s1 |
| Total Energy | -1831.650834 |
| Entropy | 3.394130D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1831.649889 |
| Standard InChI Key | InChIKey=GXIYHXXKYZFVRF-FADBTOOJSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)CN2CCCC[C]2NC(=O)[C@H]3CCC[C@@H](C3)[S](=O)(=O)NC[C@H]4CCCO4 |
| SMILES | C[C@@H]1CC[C@H](CC1)C[N]1[C](CCCC1)NC(=O)[C@H]1CCC[C@@H](C1)S(=O)(=O)NC[C@H]1CCCO1 |
| Gibbs energy | -1831.751085 |
| Thermal correction to Energy | 0.773288 |
| Thermal correction to Enthalpy | 0.774232 |
| Thermal correction to Gibbs energy | 0.673037 |
