| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1OCC=C)[C@@H]2c3c([nH]nc3C(=O)N2CCO)c4cc(ccc4[O-])Cl |
| Molar mass | 454.11697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.60935 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.441812 |
| InChI | InChI=1/C23H21ClN3O5/c1-3-10-32-17-7-4-13(11-18(17)31-2)22-19-20(15-12-14(24)5-6-16(15)29)25-26-21(19)23(30)27(22)8-9-28/h3-7,11-12,22,28H,1,8-10H2,2H3,(H,25,26)/t22-/m1/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1879.857486 |
| Input SMILES | OCCN1C(=O)c2c([C@H]1c1ccc(c(c1)OC)OCC=C)c([nH]n2)c1cc(Cl)ccc1[O-] |
| Number of orbitals | 526 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H21ClN3O5/c1-3-10-32-17-7-4-13(11-18(17)31-2)22-19-20(15-12-14(24)5-6-16(15)29)25-26-21(19)23(30)27(22)8-9-28/h3-7,11-12,22,28H,1,8-10H2,2H3,(H,25,26)/t22-/m1/s1 |
| Total Energy | -1879.829847 |
| Entropy | 3.022573D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1879.828903 |
| Standard InChI Key | InChIKey=YGAZROBUWJTNCG-JOCHJYFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC=C)[C@@H]2[C]3[C](N[N][C]3C(=O)N2CCO)[C]4[CH][C](Cl)[CH][CH][C]4[O] |
| SMILES | OCCN1C(=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 | -1879.919021 |
| Thermal correction to Energy | 0.46945 |
| Thermal correction to Enthalpy | 0.470394 |
| Thermal correction to Gibbs energy | 0.380277 |
