| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOCCCN1CC(=O)N2C[C@H](C3=c4ccccc4=[NH+][C@H]3[C@]2(C1=O)C)c5ccc(cc5)CC |
| Molar mass | 488.29132 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.50703 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.685519 |
| InChI | InChI=1/C30H39N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24-25,28,31H,4-6,9,16-20H2,1-3H3/t24-,25+,28+,30-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1545.251764 |
| Input SMILES | CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)[C@@H]1[NH+]=c3c(=C1[C@@H](C2)c1ccc(cc1)CC)cccc3 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C30H39N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24-25,28,31H,4-6,9,16-20H2,1-3H3/t24-,25+,28+,30-/m0/s1 |
| Total Energy | -1545.218941 |
| Entropy | 3.473621D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1545.217997 |
| Standard InChI Key | InChIKey=WLECCVAIKLEJHR-SQBQITNPSA-N |
| Final Isomeric SMILES | CCCCOCCCN1CC(=O)N2C[C@@H](c3ccc(CC)cc3)C4=C5C=CC=C[C@H]5N[C@H]4[C@@]2(C)C1=O |
| SMILES | CCCCOCCCN1CC(=O)N2[C@@](C1=O)(C)[C@@H]1N[C@H]3C(=C1[C@@H](C2)c1ccc(cc1)CC)C=CC=C3 |
| Gibbs energy | -1545.321563 |
| Thermal correction to Energy | 0.718342 |
| Thermal correction to Enthalpy | 0.719286 |
| Thermal correction to Gibbs energy | 0.61572 |
