| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(=O)[nH]c(nc2sc1C(=O)OC(C)C)C[NH+](Cc3ccco3)C[C@@H](COCC=C)O |
| Molar mass | 476.18553 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57725 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.559924 |
| InChI | InChI=1/C23H30N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,26-27H,1,8,10-13H2,2-4H3,(H,24,25,28)/t16-/m0/s1/f/h24H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1897.691994 |
| Input SMILES | C=CCOC[C@H](C[NH+](Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)OC(C)C)Cc1ccco1)O |
| Number of orbitals | 559 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C23H30N3O6S/c1-5-8-30-13-16(27)10-26(11-17-7-6-9-31-17)12-18-24-21(28)19-15(4)20(33-22(19)25-18)23(29)32-14(2)3/h5-7,9,14,16,26-27H,1,8,10-13H2,2-4H3,(H,24,25,28)/t16-/m0/s1 |
| Total Energy | -1897.659973 |
| Entropy | 3.450579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1897.659029 |
| Standard InChI Key | InChIKey=ZNLFHODZPFZSIS-INIZCTEOSA-N |
| Final Isomeric SMILES | CC(C)OC(=O)C1=C(C)[C]2[C](S1)N=C(C[NH](C[C@H](O)COCC=C)Cc3occc3)NC2=O |
| SMILES | C=CCOC[C@H](C[NH](CC1=[CH][CH]=CO1)CC1=N[C]2[C]([C](=C(S2)C(=O)OC(C)C)C)C(=O)N1)O |
| Gibbs energy | -1897.761908 |
| Thermal correction to Energy | 0.591945 |
| Thermal correction to Enthalpy | 0.592889 |
| Thermal correction to Gibbs energy | 0.49001 |
