| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)CCNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cccc(c4C)OC(=O)C |
| Molar mass | 492.28623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61072 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.685111 |
| InChI | InChI=1/C29H38N3O4/c1-19-8-9-23(16-20(19)2)10-13-31-27(34)25-17-32(18-29(25)11-14-30-15-12-29)28(35)24-6-5-7-26(21(24)3)36-22(4)33/h5-9,16,25H,10-15,17-18,30H2,1-4H3,(H,31,34)/t25-/m0/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1582.29672 |
| Input SMILES | CC(=O)Oc1cccc(c1C)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1ccc(c(c1)C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H38N3O4/c1-19-8-9-23(16-20(19)2)10-13-31-27(34)25-17-32(18-29(25)11-14-30-15-12-29)28(35)24-6-5-7-26(21(24)3)36-22(4)33/h5-9,16,25H,10-15,17-18,30H2,1-4H3,(H,31,34)/t25-/m0/s1 |
| Total Energy | -1582.262816 |
| Entropy | 3.601275D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1582.261871 |
| Standard InChI Key | InChIKey=FDPPKLDVCHTGLD-VWLOTQADSA-N |
| Final Isomeric SMILES | CC(=O)Oc1cccc(c1C)C(=O)N2C[C@@H](C(=O)NCCc3ccc(C)c(C)c3)C4(CC[NH2]CC4)C2 |
| SMILES | CC(=O)Oc1cccc(c1C)C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NCCc1ccc(c(c1)C)C |
| Gibbs energy | -1582.369243 |
| Thermal correction to Energy | 0.719015 |
| Thermal correction to Enthalpy | 0.719959 |
| Thermal correction to Gibbs energy | 0.612588 |
