| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)c(c3c(n2)CCCC3)C(=O)O[C@H](C)C(=O)Nc4cccc(c4)S(=O)(=O)N |
| Molar mass | 467.15149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35875 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.497879 |
| InChI | InChI=1/C24H25N3O5S/c1-14-10-11-21-19(12-14)22(18-8-3-4-9-20(18)27-21)24(29)32-15(2)23(28)26-16-6-5-7-17(13-16)33(25,30)31/h5-7,10-13,15H,3-4,8-9H2,1-2H3,(H,26,28)(H2,25,30,31)/t15-/m1/s1/f/h26H,25H2 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1858.061585 |
| Input SMILES | O=C([C@H](OC(=O)c1c2CCCCc2nc2c1cc(C)cc2)C)Nc1cccc(c1)S(=O)(=O)N |
| Number of orbitals | 549 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H25N3O5S/c1-14-10-11-21-19(12-14)22(18-8-3-4-9-20(18)27-21)24(29)32-15(2)23(28)26-16-6-5-7-17(13-16)33(25,30)31/h5-7,10-13,15H,3-4,8-9H2,1-2H3,(H,26,28)(H2,25,30,31)/t15-/m1/s1 |
| Total Energy | -1858.032746 |
| Entropy | 3.221164D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1858.031802 |
| Standard InChI Key | InChIKey=YRZNELKXQUVILS-OAHLLOKOSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)C1=C2CCCC[C]2[N][C]3C=CC(=C[C]13)C)C(=O)N[C]4[CH][CH][CH][C]([CH]4)[S](N)(=O)=O |
| SMILES | O=C([C@H](OC(=O)[C]1=[C]2[C]([N][C]3[C]1[CH]=[C]([CH]=[CH]3)C)CCCC2)C)N[C]1[CH][CH][CH][C]([CH]1)S(=O)(=O)N |
| Gibbs energy | -1858.127841 |
| Thermal correction to Energy | 0.526717 |
| Thermal correction to Enthalpy | 0.527661 |
| Thermal correction to Gibbs energy | 0.431622 |
