| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CN2CCc3nnc(n3CC2)CCNC(=O)[C@H]4CCCO4)O |
| Molar mass | 385.21139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.09509 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.503387 |
| InChI | InChI=1/C20H27N5O3/c26-16-5-3-15(4-6-16)14-24-10-8-19-23-22-18(25(19)12-11-24)7-9-21-20(27)17-2-1-13-28-17/h3-6,17,26H,1-2,7-14H2,(H,21,27)/t17-/m1/s1/f/h21H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1269.400595 |
| Input SMILES | O=C([C@H]1CCCO1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)O |
| Number of orbitals | 474 |
| Number of virtual orbitals | 371 |
| Standard InChI | InChI=1S/C20H27N5O3/c26-16-5-3-15(4-6-16)14-24-10-8-19-23-22-18(25(19)12-11-24)7-9-21-20(27)17-2-1-13-28-17/h3-6,17,26H,1-2,7-14H2,(H,21,27)/t17-/m1/s1 |
| Total Energy | -1269.376648 |
| Entropy | 2.810330D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1269.375704 |
| Standard InChI Key | InChIKey=ZFJSCXQINBMUON-QGZVFWFLSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]([CH][CH]1)CN2CCn3c(CCNC(=O)[C@H]4CCCO4)nnc3CC2 |
| SMILES | O=[C]([NH]CCC1=[N][N]=C2N1CCN(CC2)C[C]1[CH][CH][C]([CH][CH]1)O)[C@H]1CCCO1 |
| Gibbs energy | -1269.459494 |
| Thermal correction to Energy | 0.527334 |
| Thermal correction to Enthalpy | 0.528279 |
| Thermal correction to Gibbs energy | 0.444488 |
