| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=CC(=O)N1CCN(CC1)Cc2cc(=O)n3ccsc3[nH+]2)C45CC6CC(C4)CC(C6)C5 |
| Molar mass | 457.26372 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28556 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.655489 |
| InChI | InChI=1/C25H37N4O2S/c1-17(25-13-18-9-19(14-25)11-20(10-18)15-25)8-22(30)28-4-2-27(3-5-28)16-21-12-23(31)29-6-7-32-24(29)26-21/h6-8,18-21,24H,2-5,9-16,26H2,1H3/b17-8+/t18-,19+,20-,21-,24+,25-/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1732.410372 |
| Input SMILES | O=C(N1CCN(CC1)Cc1cc(=O)n2c([nH+]1)scc2)C=C(C12CC3CC(C2)CC(C1)C3)C |
| Number of orbitals | 558 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C25H37N4O2S/c1-17(25-13-18-9-19(14-25)11-20(10-18)15-25)8-22(30)28-4-2-27(3-5-28)16-21-12-23(31)29-6-7-32-24(29)26-21/h6-8,18-21,24H,2-5,9-16,26H2,1H3/b17-8+/t18-,19+,20-,21-,24+,25-/m1/s1 |
| Total Energy | -1732.383859 |
| Entropy | 2.942512D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1732.382915 |
| Standard InChI Key | InChIKey=SYGGIPSSCMUZPD-LURJVIHASA-N |
| Final Isomeric SMILES | CC(=C/C(=O)N1CCN(CC1)C[C@H]2CC(=O)N3C=CS[C@H]3[NH2]2)\C45CC6CC(CC(C6)C4)C5 |
| SMILES | O=C(N1CCN(CC1)C[C@H]1CC(=O)N2[C@H]([NH2]1)SC=C2)/C=C(/[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)\C |
| Gibbs energy | -1732.470646 |
| Thermal correction to Energy | 0.682002 |
| Thermal correction to Enthalpy | 0.682946 |
| Thermal correction to Gibbs energy | 0.595215 |
