| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c3c([nH]2)[C@@H]4C[C@H]5[C@@H](CC[C@@H]([C@@H]5C(=O)NC6CCCCC6)O)C[NH+]4CC3 |
| Molar mass | 422.28075 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.18923 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.641513 |
| InChI | InChI=1/C26H36N3O2/c30-23-11-10-16-15-29-13-12-19-18-8-4-5-9-21(18)28-25(19)22(29)14-20(16)24(23)26(31)27-17-6-2-1-3-7-17/h4-5,8-9,16-17,20,22-24,28-30H,1-3,6-7,10-15H2,(H,27,31)/t16-,20-,22-,23-,24+/m0/s1/f/h27H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1317.836267 |
| Input SMILES | O[C@H]1CC[C@@H]2[C@@H]([C@H]1C(=O)NC1CCCCC1)C[C@@H]1[NH+](C2)CCc2c1[nH]c1c2cccc1 |
| Number of orbitals | 537 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H36N3O2/c30-23-11-10-16-15-29-13-12-19-18-8-4-5-9-21(18)28-25(19)22(29)14-20(16)24(23)26(31)27-17-6-2-1-3-7-17/h4-5,8-9,16-17,20,22-24,28-30H,1-3,6-7,10-15H2,(H,27,31)/t16-,20-,22-,23-,24+/m0/s1 |
| Total Energy | -1317.811014 |
| Entropy | 2.772631D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1317.81007 |
| Standard InChI Key | InChIKey=OFBDQWWICOTBEM-XWDCLSPVSA-N |
| Final Isomeric SMILES | O[C@H]1CC[C@H]2C[NH]3CCC4=C(N[C]5[CH][CH][CH][CH][C]45)[C@@H]3C[C@@H]2[C@H]1C(=O)NC6CCCCC6 |
| SMILES | O[C@H]1CC[C@@H]2[C@@H]([C@H]1C(=O)NC1CCCCC1)C[C@@H]1[N@@H](C2)CC[C]2=C1N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1317.892736 |
| Thermal correction to Energy | 0.666766 |
| Thermal correction to Enthalpy | 0.66771 |
| Thermal correction to Gibbs energy | 0.585044 |
