| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C(=O)N1c2ccccc2NC3=C([C@H]1c4ccccc4)C(=O)C[C@H](C3)c5ccccc5 |
| Molar mass | 436.21508 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09127 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.544473 |
| InChI | InChI=1/C29H28N2O2/c1-19(2)29(33)31-25-16-10-9-15-23(25)30-24-17-22(20-11-5-3-6-12-20)18-26(32)27(24)28(31)21-13-7-4-8-14-21/h3-16,19,22,28,30H,17-18H2,1-2H3/t22-,28+/m0/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1372.594107 |
| Input SMILES | CC(C(=O)N1[C@H](c2ccccc2)C2=C(Nc3c1cccc3)C[C@@H](CC2=O)c1ccccc1)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 435 |
| Standard InChI | InChI=1S/C29H28N2O2/c1-19(2)29(33)31-25-16-10-9-15-23(25)30-24-17-22(20-11-5-3-6-12-20)18-26(32)27(24)28(31)21-13-7-4-8-14-21/h3-16,19,22,28,30H,17-18H2,1-2H3/t22-,28+/m0/s1 |
| Total Energy | -1372.567481 |
| Entropy | 2.957136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1372.566537 |
| Standard InChI Key | InChIKey=FQFPHGIEPQTZQF-RBISFHTESA-N |
| Final Isomeric SMILES | CC(C)C(=O)N1[C]2[CH][CH][CH][CH][C]2NC3=C([C@H]1[C]4[CH][CH][CH][CH][CH]4)C(=O)C[C@H](C3)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1C[C@H](CC2=C1[C@@H]([C]1[CH][CH][CH][CH][CH]1)N(C(=O)C(C)C)[C]1[C]([CH][CH][CH][CH]1)N2)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1372.654704 |
| Thermal correction to Energy | 0.571099 |
| Thermal correction to Enthalpy | 0.572043 |
| Thermal correction to Gibbs energy | 0.483876 |
