| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=C[C@H](C(=O)[NH+]=c2c1)CN(c3cc(ccc3C)C)C(=O)C(C)(C)C |
| Molar mass | 377.2229 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.33749 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.520179 |
| InChI | InChI=1/C24H29N2O2/c1-15-8-10-18-13-19(22(27)25-20(18)11-15)14-26(23(28)24(4,5)6)21-12-16(2)7-9-17(21)3/h7-13,19H,14H2,1-6H3,(H,25,27)/t19-/m0/s1/f/h25H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1183.652848 |
| Input SMILES | Cc1ccc(c(c1)N(C(=O)C(C)(C)C)C[C@@H]1C=c2ccc(cc2=[NH+]C1=O)C)C |
| Number of orbitals | 478 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C24H29N2O2/c1-15-8-10-18-13-19(22(27)25-20(18)11-15)14-26(23(28)24(4,5)6)21-12-16(2)7-9-17(21)3/h7-13,19H,14H2,1-6H3,(H,25,27)/t19-/m0/s1 |
| Total Energy | -1183.626784 |
| Entropy | 2.833238D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1183.62584 |
| Standard InChI Key | InChIKey=CJZXUBISQDWZGH-IBGZPJMESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)N(C[C@@H]2C=C3C=C[C](C)[CH][C]3NC2=O)C(=O)C(C)(C)C |
| SMILES | C[C]1[CH]=[CH][C]2[C]([CH]1)NC(=O)[C@@H](C=2)CN(C(=O)C(C)(C)C)[C]1[CH][C]([CH][CH][C]1C)C |
| Gibbs energy | -1183.710313 |
| Thermal correction to Energy | 0.546244 |
| Thermal correction to Enthalpy | 0.547188 |
| Thermal correction to Gibbs energy | 0.462715 |
