| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)[C@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccc(c(c5)[N+](=O)[O-])Cl)C(=O)C2)OC |
| Molar mass | 505.14045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92037 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.507888 |
| InChI | InChI=1/C27H24ClN3O5/c1-35-17-8-10-25(36-2)18(14-17)16-11-22-26(24(32)13-16)27(30-21-6-4-3-5-20(21)29-22)15-7-9-19(28)23(12-15)31(33)34/h3-10,12,14,16,27,29-30H,11,13H2,1-2H3/t16-,27+/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2032.891781 |
| Input SMILES | COc1ccc(c(c1)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(c(c1)[N+](=O)[O-])Cl)OC |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24ClN3O5/c1-35-17-8-10-25(36-2)18(14-17)16-11-22-26(24(32)13-16)27(30-21-6-4-3-5-20(21)29-22)15-7-9-19(28)23(12-15)31(33)34/h3-10,12,14,16,27,29-30H,11,13H2,1-2H3/t16-,27+/m0/s1 |
| Total Energy | -2032.862521 |
| Entropy | 3.168774D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2032.861577 |
| Standard InChI Key | InChIKey=CSFGTDUANGWSRX-RKOGDMNLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@@H]3[C]5[CH][CH][C](Cl)[C]([CH]5)N([O])[O] |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@@H]2[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Cl)OC |
| Gibbs energy | -2032.956054 |
| Thermal correction to Energy | 0.537148 |
| Thermal correction to Enthalpy | 0.538093 |
| Thermal correction to Gibbs energy | 0.443615 |
