| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCc2c(sc3c2C(=N[C@H](N3)c4ccc(c(c4)OC)OC(=O)c5ccccc5)O)C1 |
| Molar mass | 450.14875 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60991 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.487491 |
| InChI | InChI=1/C24H24N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3,(H,25,28)/t21-/m1/s1/f/h28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1782.425441 |
| Input SMILES | COc1cc(ccc1OC(=O)c1ccccc1)[C@@H]1N=C(O)c2c(N1)sc1c2CC[NH+](C1)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C24H24N3O4S/c1-27-11-10-16-19(13-27)32-23-20(16)22(28)25-21(26-23)15-8-9-17(18(12-15)30-2)31-24(29)14-6-4-3-5-7-14/h3-9,12,21,26-27H,10-11,13H2,1-2H3,(H,25,28)/t21-/m1/s1 |
| Total Energy | -1782.399037 |
| Entropy | 2.959115D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1782.398093 |
| Standard InChI Key | InChIKey=LCOZZFDDHLHLLW-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]2[CH][CH][CH][CH][CH]2)[C@H]3N[C]4SC5=C(CC[NH](C)C5)[C]4C(=N3)O |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(=O)[C]1[CH][CH][CH][CH][CH]1)[C@@H]1N=C(O)[C]2[C](SC3=[C]2CC[NH](C3)C)N1 |
| Gibbs energy | -1782.486319 |
| Thermal correction to Energy | 0.513895 |
| Thermal correction to Enthalpy | 0.514839 |
| Thermal correction to Gibbs energy | 0.426613 |
