| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(CC1)S(=O)(=O)c2cc(c3c4c2cccc4C(=O)S3)S(=O)(=O)N5CCC(CC5)C |
| Molar mass | 508.11604 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56472 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.530685 |
| InChI | InChI=1/C23H28N2O5S3/c1-15-6-10-24(11-7-15)32(27,28)19-14-20(33(29,30)25-12-8-16(2)9-13-25)22-21-17(19)4-3-5-18(21)23(26)31-22/h3-5,14-16H,6-13H2,1-2H3 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2562.368362 |
| Input SMILES | CC1CCN(CC1)S(=O)(=O)c1cc(c2c3c1SC(=O)c3ccc2)S(=O)(=O)N1CCC(CC1)C |
| Number of orbitals | 563 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H28N2O5S3/c1-15-6-10-24(11-7-15)32(27,28)19-14-20(33(29,30)25-12-8-16(2)9-13-25)22-21-17(19)4-3-5-18(21)23(26)31-22/h3-5,14-16H,6-13H2,1-2H3 |
| Total Energy | -2562.33988 |
| Entropy | 3.059500D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2562.338936 |
| Standard InChI Key | InChIKey=ZVYHHMDBYBYDQC-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C@@H]1CCN(CC1)[S]([O])(=O)[C]2[CH][C]([C]3SC(=O)[C]4[CH][CH][CH][C]2[C]34)[S](=O)(=O)N5CC[C@@H](C)CC5 |
| SMILES | C[C@@H]1CCN(CC1)S(=O)(=O)[C]1[CH][C]([C]2[C]3[C]1SC(=O)[C]3[CH][CH][CH]2)[S@@]([O])(=O)N1CC[C@H](CC1)C |
| Gibbs energy | -2562.430155 |
| Thermal correction to Energy | 0.559167 |
| Thermal correction to Enthalpy | 0.560111 |
| Thermal correction to Gibbs energy | 0.468892 |
