| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Cn2c(=O)c3ccccc3n4c2nnc4SCC(=O)N[C@@H]5CCOc6c5cccc6 |
| Molar mass | 515.29301 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.78163 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.724719 |
| InChI | InChI=1/C27H45N5O3S/c33-24(28-21-14-15-35-23-13-7-5-10-19(21)23)17-36-27-30-29-26-31(16-18-8-2-1-3-9-18)25(34)20-11-4-6-12-22(20)32(26)27/h18-23,26-27,29-30H,1-17H2,(H,28,33)/t19-,20+,21+,22+,23+,26+,27-/m0/s1/f/h28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1939.995005 |
| Input SMILES | O=C(N[C@@H]1CCOc2c1cccc2)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 |
| Number of orbitals | 626 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C27H45N5O3S/c33-24(28-21-14-15-35-23-13-7-5-10-19(21)23)17-36-27-30-29-26-31(16-18-8-2-1-3-9-18)25(34)20-11-4-6-12-22(20)32(26)27/h18-23,26-27,29-30H,1-17H2,(H,28,33)/t19-,20+,21+,22+,23+,26+,27-/m0/s1 |
| Total Energy | -1939.963707 |
| Entropy | 3.371826D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1939.962763 |
| Standard InChI Key | InChIKey=SFCCEAGAFLPPTR-QNKNLBEZSA-N |
| Final Isomeric SMILES | O=C(CS[C@H]1NN[C@@H]2N(CC3CCCCC3)C(=O)[C@@H]4CCCC[C@H]4N12)N[C@@H]5CCO[C@@H]6CCCC[C@@H]56 |
| SMILES | O=C(N[C@@H]1CCO[C@H]2[C@H]1CCCC2)CS[C@H]1NN[C@H]2N1[C@@H]1CCCC[C@H]1C(=O)N2CC1CCCCC1 |
| Gibbs energy | -1940.063294 |
| Thermal correction to Energy | 0.756016 |
| Thermal correction to Enthalpy | 0.756961 |
| Thermal correction to Gibbs energy | 0.65643 |
