| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccccc1)[NH+](Cc2cccc(c2)Oc3ccccc3)Cc4nc(co4)C(=O)NCCOC |
| Molar mass | 486.23928 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26978 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.612151 |
| InChI | InChI=1/C29H32N3O4/c1-22(24-11-5-3-6-12-24)32(20-28-31-27(21-35-28)29(33)30-16-17-34-2)19-23-10-9-15-26(18-23)36-25-13-7-4-8-14-25/h3-15,18,21-22,32H,16-17,19-20H2,1-2H3,(H,30,33)/t22-/m0/s1/f/h30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1578.789256 |
| Input SMILES | COCCNC(=O)c1coc(n1)C[NH+]([C@H](c1ccccc1)C)Cc1cccc(c1)Oc1ccccc1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C29H32N3O4/c1-22(24-11-5-3-6-12-24)32(20-28-31-27(21-35-28)29(33)30-16-17-34-2)19-23-10-9-15-26(18-23)36-25-13-7-4-8-14-25/h3-15,18,21-22,32H,16-17,19-20H2,1-2H3,(H,30,33)/t22-/m0/s1 |
| Total Energy | -1578.758012 |
| Entropy | 3.441556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.757068 |
| Standard InChI Key | InChIKey=RUJWQZXTUZTQTC-QFIPXVFZSA-N |
| Final Isomeric SMILES | COCCNC(=O)c1coc(C[NH](Cc2cccc(Oc3ccccc3)c2)[C@@H](C)c4ccccc4)n1 |
| SMILES | COCCNC(=O)c1coc(n1)C[NH]([C@H](c1ccccc1)C)Cc1cccc(c1)Oc1ccccc1 |
| Gibbs energy | -1578.859678 |
| Thermal correction to Energy | 0.643395 |
| Thermal correction to Enthalpy | 0.644339 |
| Thermal correction to Gibbs energy | 0.541729 |
