| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3cccc(c3)[N+](=O)[O-])Cc4cccnc4)[O-] |
| Molar mass | 486.16651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.10457 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.504671 |
| InChI | InChI=1/C27H24N3O6/c1-17(2)16-36-22-10-8-19(9-11-22)25(31)23-24(20-6-3-7-21(13-20)30(34)35)29(27(33)26(23)32)15-18-5-4-12-28-14-18/h3-14,17,24H,15-16H2,1-2H3/t24-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1648.366928 |
| Input SMILES | CC(COc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1cccc(c1)[N+](=O)[O-])Cc1cccnc1)C |
| Number of orbitals | 588 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24N3O6/c1-17(2)16-36-22-10-8-19(9-11-22)25(31)23-24(20-6-3-7-21(13-20)30(34)35)29(27(33)26(23)32)15-18-5-4-12-28-14-18/h3-14,17,24H,15-16H2,1-2H3/t24-/m1/s1 |
| Total Energy | -1648.336784 |
| Entropy | 3.317994D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.33584 |
| Standard InChI Key | InChIKey=FDFLXCGKNCPHGU-XMMPIXPASA-N |
| Final Isomeric SMILES | CC(C)CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[C@@H]([C]3[CH][CH][CH][C]([CH]3)N([O])[O])N(C[C]4[CH][CH][CH][N][CH]4)C(=O)C2=O |
| SMILES | CC(CO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C[C]1[CH][CH][CH][N][CH]1)=O)C |
| Gibbs energy | -1648.434766 |
| Thermal correction to Energy | 0.534814 |
| Thermal correction to Enthalpy | 0.535759 |
| Thermal correction to Gibbs energy | 0.436832 |
