| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccsc1[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)C(=O)N5CCC(CC5)C |
| Molar mass | 392.19224 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33536 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.511572 |
| InChI | InChI=1/C24H28N2OS/c1-15-8-11-26(12-9-15)24(27)17-6-7-21-20(14-17)18-4-3-5-19(18)22(25-21)23-16(2)10-13-28-23/h3-4,6-7,10,13-15,18-19,22,25H,5,8-9,11-12H2,1-2H3/t18-,19+,22+/m0/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1505.906953 |
| Input SMILES | CC1CCN(CC1)C(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](N2)c1sccc1C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C24H28N2OS/c1-15-8-11-26(12-9-15)24(27)17-6-7-21-20(14-17)18-4-3-5-19(18)22(25-21)23-16(2)10-13-28-23/h3-4,6-7,10,13-15,18-19,22,25H,5,8-9,11-12H2,1-2H3/t18-,19+,22+/m0/s1 |
| Total Energy | -1505.883521 |
| Entropy | 2.669328D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1505.882576 |
| Standard InChI Key | InChIKey=AXYOCVPRYGJZLI-NNMXDRDESA-N |
| Final Isomeric SMILES | C[C@@H]1CCN(CC1)C(=O)[C]2[CH][CH][C]3N[C@H]([C@@H]4CC=C[C@@H]4[C]3[CH]2)c5sccc5C |
| SMILES | C[C@@H]1CCN(CC1)C(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@H]1[C@@H](N2)C1=[C]([CH]=CS1)C |
| Gibbs energy | -1505.962162 |
| Thermal correction to Energy | 0.535005 |
| Thermal correction to Enthalpy | 0.535949 |
| Thermal correction to Gibbs energy | 0.456364 |
