| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N5CCCCCC5)[N+](=O)[O-] |
| Molar mass | 453.17223 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22514 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.523219 |
| InChI | InChI=1/C24H27N3O4S/c28-27(29)23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)32(30,31)26-14-5-1-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,1-2,5-6,10,14-15H2/t18-,19+,24+/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1784.134544 |
| Input SMILES | [O-][N+](=O)c1ccccc1[C@@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)N1CCCCCC1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H27N3O4S/c28-27(29)23-11-4-3-8-20(23)24-19-10-7-9-18(19)21-16-17(12-13-22(21)25-24)32(30,31)26-14-5-1-2-6-15-26/h3-4,7-9,11-13,16,18-19,24-25H,1-2,5-6,10,14-15H2/t18-,19+,24+/m0/s1 |
| Total Energy | -1784.108854 |
| Entropy | 2.944961D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1784.107909 |
| Standard InChI Key | InChIKey=YNHQZLFRQWIPIO-XLNZFTOWSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][CH][C]1[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@@H]24)[S]([O])(=O)N5CCCCCC5 |
| SMILES | [O][N]([O])[C]1[CH][CH][CH][CH][C]1[C@@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@H]1CC=C2)[S@]([O])(=O)N1CCCCCC1 |
| Gibbs energy | -1784.195713 |
| Thermal correction to Energy | 0.54891 |
| Thermal correction to Enthalpy | 0.549854 |
| Thermal correction to Gibbs energy | 0.46205 |
