| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)c2csc3c2c(=O)[nH]c(n3)C[NH+](CC=C)C[C@@H](COCC#C)O |
| Molar mass | 470.17497 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.91737 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.536053 |
| InChI | InChI=1/C24H28N3O5S/c1-5-9-27(12-17(28)14-32-10-6-2)13-21-25-23(29)22-18(15-33-24(22)26-21)16-7-8-19(30-3)20(11-16)31-4/h2,5,7-8,11,15,17,27-28H,1,9-10,12-14H2,3-4H3,(H,25,26,29)/t17-/m0/s1/f/h25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1859.444856 |
| Input SMILES | C=CC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(c(c1)OC)OC)C[C@@H](COCC#C)O |
| Number of orbitals | 555 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28N3O5S/c1-5-9-27(12-17(28)14-32-10-6-2)13-21-25-23(29)22-18(15-33-24(22)26-21)16-7-8-19(30-3)20(11-16)31-4/h2,5,7-8,11,15,17,27-28H,1,9-10,12-14H2,3-4H3,(H,25,26,29)/t17-/m0/s1 |
| Total Energy | -1859.413689 |
| Entropy | 3.347141D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1859.412745 |
| Standard InChI Key | InChIKey=ZCHQKRMCRFUXPB-KRWDZBQOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)C2=CS[C]3N=C(C[NH](CC=C)C[C@H](O)COCC#C)NC(=O)[C]23 |
| SMILES | C=CC[NH](CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][C]([C]([CH]2)OC)OC)C(=O)N1)C[C@@H](COCC#C)O |
| Gibbs energy | -1859.51254 |
| Thermal correction to Energy | 0.56722 |
| Thermal correction to Enthalpy | 0.568164 |
| Thermal correction to Gibbs energy | 0.468369 |
