| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cn(n1)CCC(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-])Cl |
| Molar mass | 513.02402 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.07331 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.39042 |
| InChI | InChI=1/C18H18ClN6O4S3/c1-8-11(19)5-24(23-8)4-3-12(26)20-13-15(27)25-14(17(28)29)10(6-30-16(13)25)7-31-18-22-21-9(2)32-18/h5,13,16H,3-4,6-7H2,1-2H3,(H,20,26)/t13-,16+/m1/s1/f/h20H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2969.862548 |
| Input SMILES | O=C(N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)[O-])CSc1nnc(s1)C)CCn1nc(c(c1)Cl)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 399 |
| Standard InChI | InChI=1S/C18H18ClN6O4S3/c1-8-11(19)5-24(23-8)4-3-12(26)20-13-15(27)25-14(17(28)29)10(6-30-16(13)25)7-31-18-22-21-9(2)32-18/h5,13,16H,3-4,6-7H2,1-2H3,(H,20,26)/t13-,16+/m1/s1 |
| Total Energy | -2969.832201 |
| Entropy | 3.440080D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2969.831257 |
| Standard InChI Key | InChIKey=XIWCAJFCMAGNJB-CJNGLKHVSA-N |
| Final Isomeric SMILES | C[C]1[N]N([CH][C]1Cl)CCC(=O)N[C@H]2[C@@H]3SCC(=C(N3C2=O)C([O])=O)CSc4sc(C)nn4 |
| SMILES | O=C(N[C@@H]1C(=O)N2[C@H]1SCC(=C2[C]([O])=O)CSc1nnc(s1)C)CC[N]1[CH][C]([C]([N]1)C)Cl |
| Gibbs energy | -2969.933823 |
| Thermal correction to Energy | 0.420767 |
| Thermal correction to Enthalpy | 0.421712 |
| Thermal correction to Gibbs energy | 0.319145 |
