| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2ccc(o2)C(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NC5CCCCCC5 |
| Molar mass | 450.27567 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17915 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.651296 |
| InChI | InChI=1/C27H36N3O3/c31-25(29-21-10-6-1-2-7-11-21)22-18-30(19-27(22)14-16-28-17-15-27)26(32)24-13-12-23(33-24)20-8-4-3-5-9-20/h3-5,8-9,12-13,21-22H,1-2,6-7,10-11,14-19,28H2,(H,29,31)/t22-/m0/s1/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1430.517744 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccccc1)NC1CCCCCC1 |
| Number of orbitals | 567 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C27H36N3O3/c31-25(29-21-10-6-1-2-7-11-21)22-18-30(19-27(22)14-16-28-17-15-27)26(32)24-13-12-23(33-24)20-8-4-3-5-9-20/h3-5,8-9,12-13,21-22H,1-2,6-7,10-11,14-19,28H2,(H,29,31)/t22-/m0/s1 |
| Total Energy | -1430.489885 |
| Entropy | 3.081134D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1430.488941 |
| Standard InChI Key | InChIKey=DPFGYAXACGUHDM-QFIPXVFZSA-N |
| Final Isomeric SMILES | O=C(NC1CCCCCC1)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][CH][CH]1)N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH]C1CCCCCC1)=O |
| Gibbs energy | -1430.580805 |
| Thermal correction to Energy | 0.679155 |
| Thermal correction to Enthalpy | 0.680099 |
| Thermal correction to Gibbs energy | 0.588234 |
