| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](c2c([nH]nc2C1=O)c3cc(ccc3[O-])Cl)c4ccc(c(c4)OC)OCC=C |
| Molar mass | 466.15336 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6333 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.496389 |
| InChI | InChI=1/C25H25ClN3O4/c1-4-6-11-29-24(15-7-10-19(33-12-5-2)20(13-15)32-3)21-22(27-28-23(21)25(29)31)17-14-16(26)8-9-18(17)30/h5,7-10,13-14,24H,2,4,6,11-12H2,1,3H3,(H,27,28)/t24-/m1/s1/f/h27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1883.020066 |
| Input SMILES | CCCCN1C(=O)c2c([C@H]1c1ccc(c(c1)OC)OCC=C)c([nH]n2)c1cc(Cl)ccc1[O-] |
| Number of orbitals | 549 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H25ClN3O4/c1-4-6-11-29-24(15-7-10-19(33-12-5-2)20(13-15)32-3)21-22(27-28-23(21)25(29)31)17-14-16(26)8-9-18(17)30/h5,7-10,13-14,24H,2,4,6,11-12H2,1,3H3,(H,27,28)/t24-/m1/s1 |
| Total Energy | -1882.990595 |
| Entropy | 3.178568D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1882.989651 |
| Standard InChI Key | InChIKey=JLCCPVLKODFHAS-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C](OCC=C)[C]([CH]2)OC)[C]3[C](N[N][C]3C1=O)[C]4[CH][C](Cl)[CH][CH][C]4[O] |
| SMILES | CCCCN1C(=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]([C]([CH]1)OC)OCC=C |
| Gibbs energy | -1883.08442 |
| Thermal correction to Energy | 0.52586 |
| Thermal correction to Enthalpy | 0.526804 |
| Thermal correction to Gibbs energy | 0.432035 |
