| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1OC)[C@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccccc5[N+](=O)[O-])C(=O)C2 |
| Molar mass | 485.19507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.80418 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.548499 |
| InChI | InChI=1/C28H27N3O5/c1-3-36-25-13-12-17(16-26(25)35-2)18-14-22-27(24(32)15-18)28(19-8-4-7-11-23(19)31(33)34)30-21-10-6-5-9-20(21)29-22/h4-13,16,18,28-30H,3,14-15H2,1-2H3/t18-,28+/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1612.997812 |
| Input SMILES | CCOc1ccc(cc1OC)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-] |
| Number of orbitals | 594 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C28H27N3O5/c1-3-36-25-13-12-17(16-26(25)35-2)18-14-22-27(24(32)15-18)28(19-8-4-7-11-23(19)31(33)34)30-21-10-6-5-9-20(21)29-22/h4-13,16,18,28-30H,3,14-15H2,1-2H3/t18-,28+/m0/s1 |
| Total Energy | -1612.96851 |
| Entropy | 3.145397D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1612.967566 |
| Standard InChI Key | InChIKey=MVTSUPSOFALPJQ-XDBZFTIUSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@@H]3[C]5[CH][CH][CH][CH][C]5N([O])[O] |
| SMILES | CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@@H]2[C]1[CH][CH][CH][CH][C]1[N]([O])[O] |
| Gibbs energy | -1613.061346 |
| Thermal correction to Energy | 0.577801 |
| Thermal correction to Enthalpy | 0.578745 |
| Thermal correction to Gibbs energy | 0.484965 |
