| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)Oc2ccc(cn2)NC(=O)[C@H]3CCCC[NH+]3Cc4cc(cs4)C#CCO |
| Molar mass | 448.16949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44773 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.510199 |
| InChI | InChI=1/C25H26N3O3S/c29-14-6-7-19-15-22(32-18-19)17-28-13-5-4-10-23(28)25(30)27-20-11-12-24(26-16-20)31-21-8-2-1-3-9-21/h1-3,8-9,11-12,15-16,18,23,28-29H,4-5,10,13-14,17H2,(H,27,30)/t23-/m1/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1746.519205 |
| Input SMILES | OCC#Cc1csc(c1)C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(nc1)Oc1ccccc1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H26N3O3S/c29-14-6-7-19-15-22(32-18-19)17-28-13-5-4-10-23(28)25(30)27-20-11-12-24(26-16-20)31-21-8-2-1-3-9-21/h1-3,8-9,11-12,15-16,18,23,28-29H,4-5,10,13-14,17H2,(H,27,30)/t23-/m1/s1 |
| Total Energy | -1746.491492 |
| Entropy | 3.223076D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1746.490548 |
| Standard InChI Key | InChIKey=LRJSCNFPKPIQNT-HSZRJFAPSA-N |
| Final Isomeric SMILES | OCC#Cc1csc(C[NH]2CCCC[C@@H]2C(=O)N[C]3[CH][CH][C]([N][CH]3)O[C]4[CH][CH][CH][CH][CH]4)c1 |
| SMILES | OCC#C[C]1=[CH]SC(=[CH]1)C[NH]1CCCC[C@@H]1C(=O)N[C]1[CH][CH][C]([N][CH]1)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1746.586644 |
| Thermal correction to Energy | 0.537912 |
| Thermal correction to Enthalpy | 0.538856 |
| Thermal correction to Gibbs energy | 0.44276 |
