| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4cc(cc(c4)OC)OC |
| Molar mass | 496.28115 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07085 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.687975 |
| InChI | InChI=1/C28H38N3O5/c1-4-36-25-8-6-5-7-23(25)27(33)31-18-24(28(19-31)10-13-29-14-11-28)26(32)30-12-9-20-15-21(34-2)17-22(16-20)35-3/h5-8,15-17,24H,4,9-14,18-19,29H2,1-3H3,(H,30,32)/t24-/m0/s1/f/h30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1619.219566 |
| Input SMILES | CCOc1ccccc1C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCCc1cc(OC)cc(c1)OC |
| Number of orbitals | 616 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-4-36-25-8-6-5-7-23(25)27(33)31-18-24(28(19-31)10-13-29-14-11-28)26(32)30-12-9-20-15-21(34-2)17-22(16-20)35-3/h5-8,15-17,24H,4,9-14,18-19,29H2,1-3H3,(H,30,32)/t24-/m0/s1 |
| Total Energy | -1619.186399 |
| Entropy | 3.540768D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.185454 |
| Standard InChI Key | InChIKey=GDJNZMMFYKEARX-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1C(=O)N2C[C@@H](C(=O)NCC[C]3[CH][C]([CH][C]([CH]3)OC)OC)C4(CC[NH2]CC4)C2 |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH]CC[C]1[CH][C]([CH][C]([CH]1)OC)OC)=O |
| Gibbs energy | -1619.291022 |
| Thermal correction to Energy | 0.721142 |
| Thermal correction to Enthalpy | 0.722086 |
| Thermal correction to Gibbs energy | 0.616519 |
