| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2=[NH+][C@@H](C=c2cc1Cl)CNC(=O)C[C@@H]3C(=O)NCCN3Cc4ccoc4 |
| Molar mass | 401.13804 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.26076 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.439054 |
| InChI | InChI=1/C20H22ClN4O3/c21-15-1-2-17-14(7-15)8-16(24-17)10-23-19(26)9-18-20(27)22-4-5-25(18)11-13-3-6-28-12-13/h1-3,6-8,12,16,18,24H,4-5,9-11H2,(H,22,27)(H,23,26)/t16-,18+/m0/s1/f/h22-23H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1671.38974 |
| Input SMILES | O=C(C[C@@H]1C(=O)NCCN1Cc1cocc1)NC[C@@H]1C=c2c(=[NH+]1)ccc(c2)Cl |
| Number of orbitals | 468 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C20H22ClN4O3/c21-15-1-2-17-14(7-15)8-16(24-17)10-23-19(26)9-18-20(27)22-4-5-25(18)11-13-3-6-28-12-13/h1-3,6-8,12,16,18,24H,4-5,9-11H2,(H,22,27)(H,23,26)/t16-,18+/m0/s1 |
| Total Energy | -1671.366919 |
| Entropy | 2.671373D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.365975 |
| Standard InChI Key | InChIKey=HBHLLTOCZCTFBA-FUHWJXTLSA-N |
| Final Isomeric SMILES | [O][C]1NCCN(Cc2cocc2)[C@@H]1CC(=O)NC[C@H]3N[C]4C=CC(=CC4=C3)Cl |
| SMILES | O=C(C[C@H]1N(CC[NH][C]1[O])C[C]1=COC=[CH]1)NC[C@H]1[NH][C]2[C](=C1)[CH]=C(C=[CH]2)Cl |
| Gibbs energy | -1671.445622 |
| Thermal correction to Energy | 0.461875 |
| Thermal correction to Enthalpy | 0.462819 |
| Thermal correction to Gibbs energy | 0.383172 |
