| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)Cl)C[NH2+]Cc3ccc(cc3)C |
| Molar mass | 414.15844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50705 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.480194 |
| InChI | InChI=1/C22H25ClN3O3/c1-3-29-21(27)19-18(13-24-12-15-6-4-14(2)5-7-15)25-22(28)26-20(19)16-8-10-17(23)11-9-16/h4-11,20H,3,12-13,24H2,1-2H3,(H2,25,26,28)/t20-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1694.440274 |
| Input SMILES | CCOC(=O)C1=C(C[NH2+]Cc2ccc(cc2)C)NC(=O)N[C@H]1c1ccc(cc1)Cl |
| Number of orbitals | 489 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C22H25ClN3O3/c1-3-29-21(27)19-18(13-24-12-15-6-4-14(2)5-7-15)25-22(28)26-20(19)16-8-10-17(23)11-9-16/h4-11,20H,3,12-13,24H2,1-2H3,(H2,25,26,28)/t20-/m0/s1 |
| Total Energy | -1694.413977 |
| Entropy | 3.011035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1694.413033 |
| Standard InChI Key | InChIKey=XHDPAVKPYBVVCL-FQEVSTJZSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C[NH2]C[C]2[CH][CH][C](C)[CH][CH]2)NC(=O)N[C@H]1[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | CCOC(=O)C1=C(C[NH2]C[C]2[CH][CH][C]([CH][CH]2)C)NC(=O)N[C@H]1[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1694.502807 |
| Thermal correction to Energy | 0.506491 |
| Thermal correction to Enthalpy | 0.507435 |
| Thermal correction to Gibbs energy | 0.417661 |
