| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)[C@H]2C(=C(N=C3N2C(=CS3)/C=C(/NCC(C)C)\[O-])C)C(=O)OC(C)(C)C)C |
| Molar mass | 468.23209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.12879 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.600044 |
| InChI | InChI=1/C26H34N3O3S/c1-15(2)13-27-21(30)12-19-14-33-25-28-18(5)22(24(31)32-26(6,7)8)23(29(19)25)20-11-16(3)9-10-17(20)4/h9-12,14-15,23,27H,13H2,1-8H3/t23-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1789.248299 |
| Input SMILES | CC(CN/C(=C/C1=CSC2=NC(=C([C@@H](N12)c1cc(C)ccc1C)C(=O)OC(C)(C)C)C)/[O-])C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C26H34N3O3S/c1-15(2)13-27-21(30)12-19-14-33-25-28-18(5)22(24(31)32-26(6,7)8)23(29(19)25)20-11-16(3)9-10-17(20)4/h9-12,14-15,23,27H,13H2,1-8H3/t23-/m0/s1 |
| Total Energy | -1789.215202 |
| Entropy | 3.406004D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1789.214258 |
| Standard InChI Key | InChIKey=LJVZJVNZGJKAQW-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)[C@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NCC(C)C)N23)C(=O)OC(C)(C)C |
| SMILES | CC(CN[C]([CH][C]1=CS[C]2[N]1[C@H]([C]([C]([N]2)C)[C](=O)OC(C)(C)C)[C]1[CH][C]([CH][CH][C]1C)C)[O])C |
| Gibbs energy | -1789.315808 |
| Thermal correction to Energy | 0.63314 |
| Thermal correction to Enthalpy | 0.634085 |
| Thermal correction to Gibbs energy | 0.532535 |
