| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC/N=C/2\N(C(=O)[C@@H](S2)CC(=O)Nc3ccc(cc3)C(=O)[O-])CCc4ccccc4 |
| Molar mass | 500.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99303 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.52948 |
| InChI | InChI=1/C28H26N3O4S/c32-25(30-23-13-11-22(12-14-23)27(34)35)19-24-26(33)31(18-16-21-9-5-2-6-10-21)28(36-24)29-17-15-20-7-3-1-4-8-20/h1-14,24H,15-19H2,(H,30,32)/t24-/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1935.338674 |
| Input SMILES | O=C(C[C@@H]1S/C(=N/CCc2ccccc2)/N(C1=O)CCc1ccccc1)Nc1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H26N3O4S/c32-25(30-23-13-11-22(12-14-23)27(34)35)19-24-26(33)31(18-16-21-9-5-2-6-10-21)28(36-24)29-17-15-20-7-3-1-4-8-20/h1-14,24H,15-19H2,(H,30,32)/t24-/m0/s1 |
| Total Energy | -1935.308004 |
| Entropy | 3.515646D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.30706 |
| Standard InChI Key | InChIKey=FSCITDGFVVEBTB-DEOSSOPVSA-N |
| Final Isomeric SMILES | O=C(C[C@@H]1SC(=NCC[C]2[CH][CH][CH][CH][CH]2)N(CC[C]3[CH][CH][CH][CH][CH]3)C1=O)N[C]4[CH][CH][C]([CH][CH]4)[C](=O)=O |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O)C[C@@H]1S/C(=N\CC[C]2[CH][CH][CH][CH][CH]2)/N(C1=O)CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1935.411879 |
| Thermal correction to Energy | 0.56015 |
| Thermal correction to Enthalpy | 0.561094 |
| Thermal correction to Gibbs energy | 0.456275 |
