| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCOc1ccc(cc1)[C@@H]2c3c([nH]nc3C(=O)N2CC=C)c4cc(ccc4[O-])Cl |
| Molar mass | 450.15844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.53615 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.491486 |
| InChI | InChI=1/C25H25ClN3O3/c1-3-5-6-14-32-18-10-7-16(8-11-18)24-21-22(19-15-17(26)9-12-20(19)30)27-28-23(21)25(31)29(24)13-4-2/h4,7-12,15,24H,2-3,5-6,13-14H2,1H3,(H,27,28)/t24-/m1/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1808.187474 |
| Input SMILES | C=CCN1C(=O)c2c([C@H]1c1ccc(cc1)OCCCCC)c([nH]n2)c1cc(Cl)ccc1[O-] |
| Number of orbitals | 534 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C25H25ClN3O3/c1-3-5-6-14-32-18-10-7-16(8-11-18)24-21-22(19-15-17(26)9-12-20(19)30)27-28-23(21)25(31)29(24)13-4-2/h4,7-12,15,24H,2-3,5-6,13-14H2,1H3,(H,27,28)/t24-/m1/s1 |
| Total Energy | -1808.159239 |
| Entropy | 3.129700D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1808.158295 |
| Standard InChI Key | InChIKey=AOVFEJFORHCXJA-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCCCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]3[C](N[N][C]3C(=O)N2CC=C)[C]4[CH][C](Cl)[CH][CH][C]4[O] |
| SMILES | C=CCN1C(=O)[C]2[C]([C]([NH][N]2)[C]2[CH][C]([CH][CH][C]2[O])Cl)[C@H]1[C]1[CH][CH][C]([CH][CH]1)OCCCCC |
| Gibbs energy | -1808.251607 |
| Thermal correction to Energy | 0.519721 |
| Thermal correction to Enthalpy | 0.520665 |
| Thermal correction to Gibbs energy | 0.427353 |
