| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CN2c3ccccc3[C@@](C2=O)(CC(=O)c4cccc5c4cccc5)O |
| Molar mass | 421.16779 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1114 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.475199 |
| InChI | InChI=1/C28H23NO3/c1-19-13-15-20(16-14-19)18-29-25-12-5-4-11-24(25)28(32,27(29)31)17-26(30)23-10-6-8-21-7-2-3-9-22(21)23/h2-16,32H,17-18H2,1H3/t28-/m1/s1 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1352.315345 |
| Input SMILES | Cc1ccc(cc1)CN1c2ccccc2[C@](C1=O)(O)CC(=O)c1cccc2c1cccc2 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C28H23NO3/c1-19-13-15-20(16-14-19)18-29-25-12-5-4-11-24(25)28(32,27(29)31)17-26(30)23-10-6-8-21-7-2-3-9-22(21)23/h2-16,32H,17-18H2,1H3/t28-/m1/s1 |
| Total Energy | -1352.290508 |
| Entropy | 2.851920D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1352.289563 |
| Standard InChI Key | InChIKey=UFMYVYKLSGLTCM-MUUNZHRXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CN2[C]3[CH][CH][CH][CH][C]3[C@](O)(CC(=O)[C]4[CH]C=C[C]5C=CC=C[C]45)C2=O |
| SMILES | O=C1N(C[C]2[CH][CH][C]([CH][CH]2)C)[C]2[C]([CH][CH][CH][CH]2)[C@]1(O)CC(=O)[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1352.374593 |
| Thermal correction to Energy | 0.500036 |
| Thermal correction to Enthalpy | 0.500981 |
| Thermal correction to Gibbs energy | 0.415951 |
