| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1C[C@H]([C@@H]([C@@]12c3ccccc3NC2=O)C(=O)c4ccccc4)c5ccc(cc5)[N+](=O)[O-] |
| Molar mass | 428.16103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92882 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.466636 |
| InChI | InChI=1/C25H22N3O4/c1-27-15-19(16-11-13-18(14-12-16)28(31)32)22(23(29)17-7-3-2-4-8-17)25(27)20-9-5-6-10-21(20)26-24(25)30/h2-14,19,22,27H,15H2,1H3,(H,26,30)/t19-,22+,25+/m0/s1/f/h26H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1421.550163 |
| Input SMILES | [O-][N+](=O)c1ccc(cc1)[C@@H]1C[NH+]([C@]2([C@H]1C(=O)c1ccccc1)C(=O)Nc1c2cccc1)C |
| Number of orbitals | 524 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H22N3O4/c1-27-15-19(16-11-13-18(14-12-16)28(31)32)22(23(29)17-7-3-2-4-8-17)25(27)20-9-5-6-10-21(20)26-24(25)30/h2-14,19,22,27H,15H2,1H3,(H,26,30)/t19-,22+,25+/m0/s1 |
| Total Energy | -1421.525701 |
| Entropy | 2.783532D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1421.524757 |
| Standard InChI Key | InChIKey=SVAQWDIWDDHYHM-UWUFEASWSA-N |
| Final Isomeric SMILES | C[NH]1C[C@@H]([C]2[CH][CH][C]([CH][CH]2)N([O])[O])[C@H](C(=O)[C]3[CH][CH][CH][CH][CH]3)[C@@]14[C]5[CH][CH][CH][CH][C]5NC4=O |
| SMILES | [O][N]([O])[C]1[CH][CH][C]([CH][CH]1)[C@@H]1C[NH]([C@]2([C@H]1C(=O)[C]1[CH][CH][CH][CH][CH]1)C(=O)N[C]1[C]2[CH][CH][CH][CH]1)C |
| Gibbs energy | -1421.607748 |
| Thermal correction to Energy | 0.491097 |
| Thermal correction to Enthalpy | 0.492041 |
| Thermal correction to Gibbs energy | 0.40905 |
