| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=C([C@@H](NC1=S)c2ccc(cc2)NS(=O)(=O)c3c(cc(cc3C)C)C)C(=O)OCC(C)C)C |
| Molar mass | 529.2069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84719 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.632958 |
| InChI | InChI=1/C27H37N3O4S2/c1-8-30-20(7)23(26(31)34-15-16(2)3)24(28-27(30)35)21-9-11-22(12-10-21)29-36(32,33)25-18(5)13-17(4)14-19(25)6/h9-14,16,24,27-29,35H,8,15H2,1-7H3/t24-,27+/m0/s1 |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2299.961469 |
| Input SMILES | CCN1C(=S)N[C@H](C(=C1C)C(=O)OCC(C)C)c1ccc(cc1)NS(=O)(=O)c1c(C)cc(cc1C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C27H37N3O4S2/c1-8-30-20(7)23(26(31)34-15-16(2)3)24(28-27(30)35)21-9-11-22(12-10-21)29-36(32,33)25-18(5)13-17(4)14-19(25)6/h9-14,16,24,27-29,35H,8,15H2,1-7H3/t24-,27+/m0/s1 |
| Total Energy | -2299.926073 |
| Entropy | 3.692739D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2299.925129 |
| Standard InChI Key | InChIKey=YGDGTBCBOKBXHT-RPLLCQBOSA-N |
| Final Isomeric SMILES | CCN1[C@H](S)N[C@@H](c2ccc(N[S](=O)(=O)c3c(C)cc(C)cc3C)cc2)C(=C1C)C(=O)OCC(C)C |
| SMILES | CCN1[C@H](S)N[C@H](C(=C1C)C(=O)OCC(C)C)c1ccc(cc1)NS(=O)(=O)c1c(C)cc(cc1C)C |
| Gibbs energy | -2300.035228 |
| Thermal correction to Energy | 0.668353 |
| Thermal correction to Enthalpy | 0.669297 |
| Thermal correction to Gibbs energy | 0.559198 |
