| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccc(cc2)Cl)O)[C@@H](c3ccccc3O)C4=C(NN([C@@H]4O)c5ccc(cc5)Cl)C |
| Molar mass | 522.12255 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.41917 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.502374 |
| InChI | InChI=1/C27H24Cl2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,25-26,30,34-36H,1-2H3/t25-,26+/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2397.165921 |
| Input SMILES | Clc1ccc(cc1)N1NC(=C([C@H]1O)[C@@H](c1c(C)nn(c1O)c1ccc(cc1)Cl)c1ccccc1O)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24Cl2N4O3/c1-15-23(26(35)32(30-15)19-11-7-17(28)8-12-19)25(21-5-3-4-6-22(21)34)24-16(2)31-33(27(24)36)20-13-9-18(29)10-14-20/h3-14,25-26,30,34-36H,1-2H3/t25-,26+/m0/s1 |
| Total Energy | -2397.135417 |
| Entropy | 3.262385D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2397.134473 |
| Standard InChI Key | InChIKey=HAYPNOKOYRAMJU-IZZNHLLZSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][C](Cl)[CH][CH]2)[C](O)[C]1[C@@H]([C]3[CH][CH][CH][CH][C]3O)C4=C(C)NN([C]5[CH][CH][C](Cl)[CH][CH]5)[C@@H]4O |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[N@]1NC(=C([C@H]1O)[C@@H]([C]1[C]([N][N@@]([C]1O)[C]1[CH][CH][C]([CH][CH]1)Cl)C)[C]1[CH][CH][CH][CH][C]1O)C |
| Gibbs energy | -2397.231741 |
| Thermal correction to Energy | 0.532878 |
| Thermal correction to Enthalpy | 0.533822 |
| Thermal correction to Gibbs energy | 0.436554 |
