| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1nc(no1)c2ccc(cc2)N3CC(=C(N3)C)C(=O)NC[C@@H]4[NH+]=c5ccc(cc5=[NH+]4)C |
| Molar mass | 445.22262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.37694 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.531717 |
| InChI | InChI=1/C24H27N7O2/c1-4-22-28-23(30-33-22)16-6-8-17(9-7-16)31-13-18(15(3)29-31)24(32)25-12-21-26-19-10-5-14(2)11-20(19)27-21/h5-11,21,25-26,29,32H,4,12-13H2,1-3H3/t21-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1454.323073 |
| Input SMILES | CCc1onc(n1)c1ccc(cc1)N1NC(=C(C1)C(=O)NC[C@H]1[NH+]=c2c(=[NH+]1)ccc(c2)C)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H27N7O2/c1-4-22-28-23(30-33-22)16-6-8-17(9-7-16)31-13-18(15(3)29-31)24(32)25-12-21-26-19-10-5-14(2)11-20(19)27-21/h5-11,21,25-26,29,32H,4,12-13H2,1-3H3/t21-/m1/s1 |
| Total Energy | -1454.294976 |
| Entropy | 3.120174D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1454.294032 |
| Standard InChI Key | InChIKey=VOOJREUAFSHATD-OAQYLSRUSA-N |
| Final Isomeric SMILES | CC[C]1[N][C]([N]O1)[C]2[CH][CH][C]([CH][CH]2)N3C[C]([C](C)N3)[C](O)NC[C@@H]4N[C]5C=CC(=CC5=N4)C |
| SMILES | CC[C]1[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)[N@]1[NH][C]([C]([C](NC[C@@H]2[NH][C]3[CH]=CC(=CC3=N2)C)O)C1)C |
| Gibbs energy | -1454.38706 |
| Thermal correction to Energy | 0.559813 |
| Thermal correction to Enthalpy | 0.560758 |
| Thermal correction to Gibbs energy | 0.467729 |
