| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])[C@H]2[C@@H]3CC=C[C@H]3c4cc(ccc4N2)S(=O)(=O)NC[C@@H]5CCCO5 |
| Molar mass | 455.15149 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71656 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.496245 |
| InChI | InChI=1/C23H25N3O5S/c27-26(28)16-5-1-4-15(12-16)23-20-8-2-7-19(20)21-13-18(9-10-22(21)25-23)32(29,30)24-14-17-6-3-11-31-17/h1-2,4-5,7,9-10,12-13,17,19-20,23-25H,3,6,8,11,14H2/t17-,19+,20+,23-/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1819.989018 |
| Input SMILES | [O-][N+](=O)c1cccc(c1)[C@@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)NC[C@@H]1CCCO1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H25N3O5S/c27-26(28)16-5-1-4-15(12-16)23-20-8-2-7-19(20)21-13-18(9-10-22(21)25-23)32(29,30)24-14-17-6-3-11-31-17/h1-2,4-5,7,9-10,12-13,17,19-20,23-25H,3,6,8,11,14H2/t17-,19+,20+,23-/m0/s1 |
| Total Energy | -1819.962923 |
| Entropy | 2.978601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1819.961979 |
| Standard InChI Key | InChIKey=OAWOGTXRYQBUQW-CLWLKPMESA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@@H]4C=CC[C@@H]24)[S](=O)(=O)NC[C@@H]5CCCO5 |
| SMILES | [O][N]([O])[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@H]2[C@H]1CC=C2)S(=O)(=O)NC[C@@H]1CCCO1 |
| Gibbs energy | -1820.050786 |
| Thermal correction to Energy | 0.52234 |
| Thermal correction to Enthalpy | 0.523284 |
| Thermal correction to Gibbs energy | 0.434477 |
