| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)C[NH+]2C[C@H](C[C@H]2C(=O)NC[C@@H]3CCC[NH+]4[C@@H]3CCCC4)n5cc(nn5)C(=O)OC |
| Molar mass | 496.31619 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94706 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.720567 |
| InChI | InChI=1/C27H44N6O3/c1-19-7-5-8-20(13-19)16-32-17-22(33-18-23(29-30-33)27(35)36-2)14-25(32)26(34)28-15-21-9-6-12-31-11-4-3-10-24(21)31/h5,7-8,13,21-25,29-32H,3-4,6,9-12,14-18H2,1-2H3,(H,28,34)/t21-,22-,23-,24+,25-/m0/s1/f/h28H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1595.839616 |
| Input SMILES | COC(=O)c1nnn(c1)[C@@H]1C[NH+]([C@@H](C1)C(=O)NC[C@@H]1CCC[NH+]2[C@@H]1CCCC2)Cc1cccc(c1)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C27H44N6O3/c1-19-7-5-8-20(13-19)16-32-17-22(33-18-23(29-30-33)27(35)36-2)14-25(32)26(34)28-15-21-9-6-12-31-11-4-3-10-24(21)31/h5,7-8,13,21-25,29-32H,3-4,6,9-12,14-18H2,1-2H3,(H,28,34)/t21-,22-,23-,24+,25-/m0/s1 |
| Total Energy | -1595.807819 |
| Entropy | 3.391883D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.806875 |
| Standard InChI Key | InChIKey=UMHYESXMKOHYNT-BDUWWWMKSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H]1CN(NN1)[C@H]2C[C@H]([NH](C2)Cc3cccc(C)c3)C(=O)NC[C@@H]4CCC[NH]5CCCC[C@H]45 |
| SMILES | COC(=O)[C@H]1NNN(C1)[C@@H]1C[NH]([C@@H](C1)C(=O)NC[C@@H]1CCC[N@@H]2[C@@H]1CCCC2)Cc1cccc(c1)C |
| Gibbs energy | -1595.908004 |
| Thermal correction to Energy | 0.752364 |
| Thermal correction to Enthalpy | 0.753308 |
| Thermal correction to Gibbs energy | 0.652179 |
