| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CN2C(=O)[C@@H]3[C@@H]([NH2+][C@@]4([C@@H]3C2=O)c5ccccc5NC4=O)CCC(=O)[O-])Cl |
| Molar mass | 453.10915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65509 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.4369 |
| InChI | InChI=1/C23H20ClN3O5/c24-14-7-3-1-5-12(14)11-27-20(30)18-16(9-10-17(28)29)26-23(19(18)21(27)31)13-6-2-4-8-15(13)25-22(23)32/h1-8,16,18-19,26H,9-11H2,(H,25,32)(H,28,29)/t16-,18+,19-,23+/m0/s1/f/h25,28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1879.406632 |
| Input SMILES | [O-]C(=O)CC[C@@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 406 |
| Standard InChI | InChI=1S/C23H20ClN3O5/c24-14-7-3-1-5-12(14)11-27-20(30)18-16(9-10-17(28)29)26-23(19(18)21(27)31)13-6-2-4-8-15(13)25-22(23)32/h1-8,16,18-19,26H,9-11H2,(H,25,32)(H,28,29)/t16-,18+,19-,23+/m0/s1 |
| Total Energy | -1879.381739 |
| Entropy | 2.817307D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1879.380795 |
| Standard InChI Key | InChIKey=WAOXBBSUUZMITJ-QYUDBREXSA-N |
| Final Isomeric SMILES | OC(=O)CC[C@@H]1N[C@]2([C]3[CH][CH][CH][CH][C]3NC2=O)[C@H]4[C@@H]1C(=O)N(C[C]5[CH][CH][CH][CH][C]5Cl)C4=O |
| SMILES | OC(=O)CC[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)C[C]1[CH][CH][CH][CH][C]1Cl)C(=O)N[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1879.464793 |
| Thermal correction to Energy | 0.461793 |
| Thermal correction to Enthalpy | 0.462737 |
| Thermal correction to Gibbs energy | 0.378739 |
