| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)COc2cccn3c2[nH+]cc3CCNC(=O)[C@@H]4CCC[C@H](C4)OC)C |
| Molar mass | 436.26002 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88854 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.612271 |
| InChI | InChI=1/C26H34N3O3/c1-18-9-10-19(2)21(14-18)17-32-24-8-5-13-29-22(16-28-25(24)29)11-12-27-26(30)20-6-4-7-23(15-20)31-3/h5,8-10,13-14,16,20,23,28H,4,6-7,11-12,15,17H2,1-3H3,(H,27,30)/t20-,23-/m1/s1/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1391.545977 |
| Input SMILES | CO[C@@H]1CCC[C@H](C1)C(=O)NCCc1c[nH+]c2n1cccc2OCc1cc(C)ccc1C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H34N3O3/c1-18-9-10-19(2)21(14-18)17-32-24-8-5-13-29-22(16-28-25(24)29)11-12-27-26(30)20-6-4-7-23(15-20)31-3/h5,8-10,13-14,16,20,23,28H,4,6-7,11-12,15,17H2,1-3H3,(H,27,30)/t20-,23-/m1/s1 |
| Total Energy | -1391.516666 |
| Entropy | 3.244508D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1391.515722 |
| Standard InChI Key | InChIKey=RWJYFSBDWBCYMH-NFBKMPQASA-N |
| Final Isomeric SMILES | CO[C@@H]1CCC[C@H](C1)C(=O)NCCC2=CN[C]3[C]([CH]C=CN23)OC[C]4[CH][C](C)[CH][CH][C]4C |
| SMILES | CO[C@@H]1CCC[C@H](C1)C(=O)NCCC1=CN[C]2[N]1C=[CH][CH][C]2OC[C]1[CH][C]([CH][CH][C]1C)C |
| Gibbs energy | -1391.612457 |
| Thermal correction to Energy | 0.641582 |
| Thermal correction to Enthalpy | 0.642526 |
| Thermal correction to Gibbs energy | 0.54579 |
