| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)C[NH+]1CCC(CC1)(c2ccc3c(c2)cc(o3)C(=O)N(C)Cc4cccc5c4nccc5)O |
| Molar mass | 486.27567 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82976 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.664062 |
| InChI | InChI=1/C30H40N3O3/c1-29(2,3)20-33-15-12-30(35,13-16-33)24-10-11-25-23(17-24)18-26(36-25)28(34)32(4)19-22-8-5-7-21-9-6-14-31-27(21)22/h5-11,17-18,21,27,31,33,35H,12-16,19-20H2,1-4H3/t21-,27+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1544.10476 |
| Input SMILES | CN(C(=O)c1cc2c(o1)ccc(c2)C1(O)CC[NH+](CC1)CC(C)(C)C)Cc1cccc2c1nccc2 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C30H40N3O3/c1-29(2,3)20-33-15-12-30(35,13-16-33)24-10-11-25-23(17-24)18-26(36-25)28(34)32(4)19-22-8-5-7-21-9-6-14-31-27(21)22/h5-11,17-18,21,27,31,33,35H,12-16,19-20H2,1-4H3/t21-,27+/m1/s1 |
| Total Energy | -1544.074102 |
| Entropy | 3.277109D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1544.073158 |
| Standard InChI Key | InChIKey=LOFWTLLQHYPSDW-ZBLYBZFDSA-N |
| Final Isomeric SMILES | CN(CC1=CC=C[C@@H]2C=CCN[C@H]12)C(=O)c3oc4ccc(cc4c3)C5(O)CC[NH](CC5)CC(C)(C)C |
| SMILES | CN(C(=O)c1cc2c(o1)ccc(c2)C1(O)CC[NH](CC1)CC(C)(C)C)CC1=CC=C[C@H]2[C@@H]1NCC=C2 |
| Gibbs energy | -1544.170865 |
| Thermal correction to Energy | 0.69472 |
| Thermal correction to Enthalpy | 0.695664 |
| Thermal correction to Gibbs energy | 0.597958 |
