| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)[C@@H]2CCS(=O)(=O)C2)Cl)[C@@H]3NC(=[NH2+])Nc4n3c5cc6c(cc5n4)OCCCO6 |
| Molar mass | 492.12208 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.37099 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.476669 |
| InChI | InChI=1/C20H23ClN7O4S/c1-10-16(17(21)28(26-10)11-3-6-33(29,30)9-11)18-24-19(22)25-20-23-12-7-14-15(8-13(12)27(18)20)32-5-2-4-31-14/h7-8,11,18H,2-6,9H2,1H3,(H4,22,23,24,25)/t11-,18-/m1/s1/f/h24-25H,22H2 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2307.573106 |
| Input SMILES | Cc1nn(c(c1[C@@H]1NC(=[NH2+])Nc2n1c1cc3OCCCOc3cc1n2)Cl)[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C20H23ClN7O4S/c1-10-16(17(21)28(26-10)11-3-6-33(29,30)9-11)18-24-19(22)25-20-23-12-7-14-15(8-13(12)27(18)20)32-5-2-4-31-14/h7-8,11,18H,2-6,9H2,1H3,(H4,22,23,24,25)/t11-,18-/m1/s1 |
| Total Energy | -2307.545764 |
| Entropy | 3.002348D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2307.54482 |
| Standard InChI Key | InChIKey=QOBGDLLOGCNMFH-ADLMAVQZSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C](Cl)[C]1[C@@H]2N[C](N)NC3=N[C]4[CH][C]5OCCCO[C]5[CH][C]4N23)[C@@H]6CC[S]([O])(=O)C6 |
| SMILES | [NH2][C]1[NH]C2=N[C]3[C]([CH][C]4[C]([CH]3)OCCCO4)N2[C@@H]([NH]1)[C]1[C]([N][N@@]([C]1Cl)[C@@H]1CC[S@@](=O)([O])C1)C |
| Gibbs energy | -2307.634335 |
| Thermal correction to Energy | 0.504012 |
| Thermal correction to Enthalpy | 0.504956 |
| Thermal correction to Gibbs energy | 0.415441 |
