| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)O[C@@H](C)CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(ccc4OC)OC |
| Molar mass | 496.28115 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54705 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.685878 |
| InChI | InChI=1/C28H38N3O5/c1-19-5-7-21(8-6-19)36-20(2)16-30-26(32)24-17-31(18-28(24)11-13-29-14-12-28)27(33)23-15-22(34-3)9-10-25(23)35-4/h5-10,15,20,24H,11-14,16-18,29H2,1-4H3,(H,30,32)/t20-,24+/m0/s1/f/h30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1619.224425 |
| Input SMILES | COc1ccc(cc1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@@H](Oc1ccc(cc1)C)C)OC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-19-5-7-21(8-6-19)36-20(2)16-30-26(32)24-17-31(18-28(24)11-13-29-14-12-28)27(33)23-15-22(34-3)9-10-25(23)35-4/h5-10,15,20,24H,11-14,16-18,29H2,1-4H3,(H,30,32)/t20-,24+/m0/s1 |
| Total Energy | -1619.190674 |
| Entropy | 3.607882D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.18973 |
| Standard InChI Key | InChIKey=XUVSURYBRXAPHF-GBXCKJPGSA-N |
| Final Isomeric SMILES | COc1ccc(OC)c(c1)C(=O)N2C[C@H](C(=O)NC[C@H](C)Oc3ccc(C)cc3)C4(CC[NH2]CC4)C2 |
| SMILES | COc1ccc(cc1C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NC[C@@H](Oc1ccc(cc1)C)C)OC |
| Gibbs energy | -1619.297299 |
| Thermal correction to Energy | 0.719629 |
| Thermal correction to Enthalpy | 0.720573 |
| Thermal correction to Gibbs energy | 0.613004 |
