| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)C)C(=O)C2=C(C(=O)N([C@H]2c3cccc4c3cccc4)c5nc(c(s5)C(=O)OC)C)[O-] |
| Molar mass | 518.08444 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.11737 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.445618 |
| InChI | InChI=1/C26H20N3O5S2/c1-12-22(35-14(3)27-12)20(30)18-19(17-11-7-9-15-8-5-6-10-16(15)17)29(24(32)21(18)31)26-28-13(2)23(36-26)25(33)34-4/h5-11,19H,1-4H3/t19-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2328.518009 |
| Input SMILES | COC(=O)c1sc(nc1C)N1C(=O)C(=C([C@@H]1c1cccc2c1cccc2)C(=O)c1sc(nc1C)C)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C26H20N3O5S2/c1-12-22(35-14(3)27-12)20(30)18-19(17-11-7-9-15-8-5-6-10-16(15)17)29(24(32)21(18)31)26-28-13(2)23(36-26)25(33)34-4/h5-11,19H,1-4H3/t19-/m0/s1 |
| Total Energy | -2328.486507 |
| Entropy | 3.350226D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2328.485563 |
| Standard InChI Key | InChIKey=WFMCDJPEOJKEJO-IBGZPJMESA-N |
| Final Isomeric SMILES | COC(=O)[C]1S[C]([N][C]1C)N2[C@@H]([C]3[CH][CH][CH][C]4C=CC=C[C]34)[C](C(=O)C2=O)C(=O)c5sc(C)nc5C |
| SMILES | COC(=O)[C]1[C]([N][C](S1)N1C(=O)[C]([C]([C](=O)c2sc(nc2C)C)[C@@H]1[C]1[CH][CH][CH][C]2[C]1[CH]=[CH][CH]=[CH]2)=O)C |
| Gibbs energy | -2328.58545 |
| Thermal correction to Energy | 0.47712 |
| Thermal correction to Enthalpy | 0.478064 |
| Thermal correction to Gibbs energy | 0.378177 |
