| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccc(cc1OC)[C@H]2CN3C(=O)CN(C(=O)[C@@]3([C@@H]4C2=c5ccccc5=[NH+]4)C)CCOC |
| Molar mass | 492.24985 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.54647 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.634311 |
| InChI | InChI=1/C28H35N3O5/c1-17(2)36-22-11-10-18(14-23(22)35-5)20-15-31-24(32)16-30(12-13-34-4)27(33)28(31,3)26-25(20)19-8-6-7-9-21(19)29-26/h6-11,14,17,20-21,26,29H,12-13,15-16H2,1-5H3/t20-,21-,26+,28+/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1616.934799 |
| Input SMILES | COCCN1CC(=O)N2[C@@](C1=O)(C)[C@H]1[NH+]=c3c(=C1[C@H](C2)c1ccc(c(c1)OC)OC(C)C)cccc3 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H35N3O5/c1-17(2)36-22-11-10-18(14-23(22)35-5)20-15-31-24(32)16-30(12-13-34-4)27(33)28(31,3)26-25(20)19-8-6-7-9-21(19)29-26/h6-11,14,17,20-21,26,29H,12-13,15-16H2,1-5H3/t20-,21-,26+,28+/m1/s1 |
| Total Energy | -1616.90266 |
| Entropy | 3.338521D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.901715 |
| Standard InChI Key | InChIKey=LZZCCNHAHQXPKK-IJUVVNPQSA-N |
| Final Isomeric SMILES | COCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)C4=C5C=CC=C[C@H]5N[C@@H]4[C@@]2(C)C1=O |
| SMILES | COCCN1CC(=O)N2[C@@](C1=O)(C)[C@H]1N[C@H]3C(=C1[C@H](C2)c1ccc(c(c1)OC)OC(C)C)C=CC=C3 |
| Gibbs energy | -1617.001253 |
| Thermal correction to Energy | 0.666451 |
| Thermal correction to Enthalpy | 0.667395 |
| Thermal correction to Gibbs energy | 0.567858 |
