| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@H]2[C@H]3C(=NN=C3C(=O)N2Cc4ccccc4Cl)c5cc(cc(c5O)C)C |
| Molar mass | 503.16118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.87221 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.529443 |
| InChI | InChI=1/C28H26ClN3O4/c1-4-36-22-13-17(9-10-21(22)33)26-23-24(19-12-15(2)11-16(3)27(19)34)30-31-25(23)28(35)32(26)14-18-7-5-6-8-20(18)29/h5-13,23,26,33-34H,4,14H2,1-3H3/t23-,26-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1997.16092 |
| Input SMILES | CCOc1cc(ccc1O)[C@@H]1N(Cc2ccccc2Cl)C(=O)C2=NN=C([C@H]12)c1cc(C)cc(c1O)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H26ClN3O4/c1-4-36-22-13-17(9-10-21(22)33)26-23-24(19-12-15(2)11-16(3)27(19)34)30-31-25(23)28(35)32(26)14-18-7-5-6-8-20(18)29/h5-13,23,26,33-34H,4,14H2,1-3H3/t23-,26-/m0/s1 |
| Total Energy | -1997.130281 |
| Entropy | 3.281067D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1997.129337 |
| Standard InChI Key | InChIKey=ICQBIYNECBYIDL-OZXSUGGESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2[C@H]3[C]([N]N=C3C(=O)N2C[C]4[CH][CH][CH][CH][C]4Cl)[C]5[CH][C](C)[CH][C](C)[C]5O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@@H]1N(C[C]2[CH][CH][CH][CH][C]2Cl)C(=O)C2=N[N][C]([C@H]12)[C]1[CH][C]([CH][C]([C]1O)C)C |
| Gibbs energy | -1997.227162 |
| Thermal correction to Energy | 0.560082 |
| Thermal correction to Enthalpy | 0.561026 |
| Thermal correction to Gibbs energy | 0.463201 |
