| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc2c1OC[C@H](C2)NCc3cn(c4c3cccc4)CC(=O)OC |
| Molar mass | 380.17361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30107 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.462698 |
| InChI | InChI=1/C22H24N2O4/c1-26-20-9-5-6-15-10-17(14-28-22(15)20)23-11-16-12-24(13-21(25)27-2)19-8-4-3-7-18(16)19/h3-9,12,17,23H,10-11,13-14H2,1-2H3/t17-/m0/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1254.945842 |
| Input SMILES | COC(=O)Cn1cc(c2c1cccc2)CN[C@@H]1COc2c(C1)cccc2OC |
| Number of orbitals | 468 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C22H24N2O4/c1-26-20-9-5-6-15-10-17(14-28-22(15)20)23-11-16-12-24(13-21(25)27-2)19-8-4-3-7-18(16)19/h3-9,12,17,23H,10-11,13-14H2,1-2H3/t17-/m0/s1 |
| Total Energy | -1254.921953 |
| Entropy | 2.787557D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1254.921009 |
| Standard InChI Key | InChIKey=AXGDFXIKTARJCZ-KRWDZBQOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]2C[C@@H](CO[C]12)NCC3=CN(CC(=O)OC)[C]4[CH][CH][CH][CH][C]34 |
| SMILES | COC(=O)CN1C=[C]([C]2[C]1[CH][CH][CH][CH]2)CN[C@@H]1CO[C]2[C]([CH][CH][CH][C]2OC)C1 |
| Gibbs energy | -1255.00412 |
| Thermal correction to Energy | 0.486586 |
| Thermal correction to Enthalpy | 0.487531 |
| Thermal correction to Gibbs energy | 0.404419 |
