| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)N(C[C@H]2C=c3cccc(c3=[NH+]C2=O)C)C(=O)c4ccccc4OC)C |
| Molar mass | 427.20217 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.83844 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.52144 |
| InChI | InChI=1/C27H27N2O3/c1-17-12-13-18(2)23(14-17)29(27(31)22-10-5-6-11-24(22)32-4)16-21-15-20-9-7-8-19(3)25(20)28-26(21)30/h5-15,21H,16H2,1-4H3,(H,28,30)/t21-/m1/s1/f/h28H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1370.94599 |
| Input SMILES | COc1ccccc1C(=O)N(c1cc(C)ccc1C)C[C@H]1C=c2cccc(c2=[NH+]C1=O)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C27H27N2O3/c1-17-12-13-18(2)23(14-17)29(27(31)22-10-5-6-11-24(22)32-4)16-21-15-20-9-7-8-19(3)25(20)28-26(21)30/h5-15,21H,16H2,1-4H3,(H,28,30)/t21-/m1/s1 |
| Total Energy | -1370.918188 |
| Entropy | 3.025021D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1370.917244 |
| Standard InChI Key | InChIKey=SGPVWXHRNAOSAR-OAQYLSRUSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C(=O)N(C[C@H]2[CH][C]3C=C[CH][C](C)[C]3NC2=O)[C]4[CH][C](C)[CH][CH][C]4C |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C(=O)N([C]1[CH][C]([CH][CH][C]1C)C)C[C@H]1[CH][C]2[CH]=[CH][CH][C]([C]2NC1=O)C |
| Gibbs energy | -1371.007435 |
| Thermal correction to Energy | 0.549241 |
| Thermal correction to Enthalpy | 0.550186 |
| Thermal correction to Gibbs energy | 0.459994 |
