| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](N3)c4ccc(c(c4)OC)OC(=O)c5cccs5)C1 |
| Molar mass | 456.10517 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82379 |
| Number of basis functions | 517 |
| Zero Point Vibrational Energy | 0.452021 |
| InChI | InChI=1/C22H22N3O4S2/c1-25-8-7-13-17(11-25)31-21-18(13)20(26)23-19(24-21)12-5-6-14(15(10-12)28-2)29-22(27)16-4-3-9-30-16/h3-6,9-10,19,24-25H,7-8,11H2,1-2H3,(H,23,26)/t19-/m0/s1/f/h23H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2103.07111 |
| Input SMILES | COc1cc(ccc1OC(=O)c1cccs1)[C@H]1NC(=O)c2c(N1)sc1c2CC[NH+](C1)C |
| Number of orbitals | 517 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C22H22N3O4S2/c1-25-8-7-13-17(11-25)31-21-18(13)20(26)23-19(24-21)12-5-6-14(15(10-12)28-2)29-22(27)16-4-3-9-30-16/h3-6,9-10,19,24-25H,7-8,11H2,1-2H3,(H,23,26)/t19-/m0/s1 |
| Total Energy | -2103.044823 |
| Entropy | 2.996713D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2103.043879 |
| Standard InChI Key | InChIKey=MGARBQPEXNHEFO-IBGZPJMESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(=O)c2sccc2)[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)C1=[CH][CH]=[CH]S1)[C@H]1NC(=O)[C]2[C](SC3=[C]2CC[NH](C3)C)N1 |
| Gibbs energy | -2103.133226 |
| Thermal correction to Energy | 0.478308 |
| Thermal correction to Enthalpy | 0.479252 |
| Thermal correction to Gibbs energy | 0.389905 |
