| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COc1ccc(cc1)[C@@H]2CC3=C([C@H](Nc4ccccc4N3)c5cccc(c5)[N+](=O)[O-])C(=O)C2 |
| Molar mass | 483.21581 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82323 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.573223 |
| InChI | InChI=1/C29H31N3O4/c1-18(2)17-36-23-12-10-19(11-13-23)21-15-26-28(27(33)16-21)29(20-6-5-7-22(14-20)32(34)35)31-25-9-4-3-8-24(25)30-26/h3-14,18,21,29-31,34-35H,15-17H2,1-2H3/t21-,29-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1577.175362 |
| Input SMILES | CC(COc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(c1)[N+](=O)[O-])C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H31N3O4/c1-18(2)17-36-23-12-10-19(11-13-23)21-15-26-28(27(33)16-21)29(20-6-5-7-22(14-20)32(34)35)31-25-9-4-3-8-24(25)30-26/h3-14,18,21,29-31,34-35H,15-17H2,1-2H3/t21-,29-/m1/s1 |
| Total Energy | -1577.145897 |
| Entropy | 3.210465D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1577.144953 |
| Standard InChI Key | InChIKey=OGJKRHREASYUDO-ONOMSOESSA-N |
| Final Isomeric SMILES | CC(C)COc1ccc(cc1)[C@H]2CC(=O)C3=C(C2)Nc4ccccc4N[C@@H]3c5cccc(c5)N(O)O |
| SMILES | CC(COc1ccc(cc1)[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(c1)N(O)O)C |
| Gibbs energy | -1577.240673 |
| Thermal correction to Energy | 0.602688 |
| Thermal correction to Enthalpy | 0.603632 |
| Thermal correction to Gibbs energy | 0.507912 |
