| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c2c(=O)[nH]c(nc2s1)C[NH+](C[C@H](COc3ccccc3C)O)C(C)C)C |
| Molar mass | 474.20627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85425 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.585251 |
| InChI | InChI=1/C24H32N3O5S/c1-6-31-24(30)21-16(5)20-22(29)25-19(26-23(20)33-21)12-27(14(2)3)11-17(28)13-32-18-10-8-7-9-15(18)4/h7-10,14,17,27-28H,6,11-13H2,1-5H3,(H,25,26,29)/t17-/m1/s1/f/h25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1861.896436 |
| Input SMILES | CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C[NH+](C(C)C)C[C@H](COc1ccccc1C)O |
| Number of orbitals | 563 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C24H32N3O5S/c1-6-31-24(30)21-16(5)20-22(29)25-19(26-23(20)33-21)12-27(14(2)3)11-17(28)13-32-18-10-8-7-9-15(18)4/h7-10,14,17,27-28H,6,11-13H2,1-5H3,(H,25,26,29)/t17-/m1/s1 |
| Total Energy | -1861.864238 |
| Entropy | 3.416938D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1861.863294 |
| Standard InChI Key | InChIKey=JHTOLRCSTBEKOG-QGZVFWFLSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[C]2[C](S1)N=C(C[NH](C[C@@H](O)CO[C]3[CH][CH][CH][CH][C]3C)C(C)C)NC2=O |
| SMILES | CCOC(=O)C1=[C]([C]2[C](S1)N=C(NC2=O)C[NH](C(C)C)C[C@H](CO[C]1[CH][CH][CH][CH][C]1C)O)C |
| Gibbs energy | -1861.96517 |
| Thermal correction to Energy | 0.617449 |
| Thermal correction to Enthalpy | 0.618393 |
| Thermal correction to Gibbs energy | 0.516517 |
