| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCc2c(sc3c2C(=O)N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccc(cc5)Cl)C1 |
| Molar mass | 484.10978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90324 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.477768 |
| InChI | InChI=1/C24H23ClN3O4S/c1-28-10-9-16-19(12-28)33-23-20(16)22(29)26-21(27-23)14-5-8-17(18(11-14)31-2)32-24(30)13-3-6-15(25)7-4-13/h3-8,11,21,27-28H,9-10,12H2,1-2H3,(H,26,29)/t21-/m1/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2241.358239 |
| Input SMILES | COc1cc(ccc1OC(=O)c1ccc(cc1)Cl)[C@@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H23ClN3O4S/c1-28-10-9-16-19(12-28)33-23-20(16)22(29)26-21(27-23)14-5-8-17(18(11-14)31-2)32-24(30)13-3-6-15(25)7-4-13/h3-8,11,21,27-28H,9-10,12H2,1-2H3,(H,26,29)/t21-/m1/s1 |
| Total Energy | -2241.330711 |
| Entropy | 3.062687D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2241.329767 |
| Standard InChI Key | InChIKey=LDIFWSQXQAVISZ-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]2[CH][CH][C](Cl)[CH][CH]2)[C@H]3N[C]4SC5=C(CC[NH](C)C5)[C]4C(=O)N3 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl)[C@@H]1NC(=O)[C]2[C](SC3=[C]2CC[NH](C3)C)N1 |
| Gibbs energy | -2241.421081 |
| Thermal correction to Energy | 0.505296 |
| Thermal correction to Enthalpy | 0.50624 |
| Thermal correction to Gibbs energy | 0.414926 |
