| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)[C@@H]3C=CC[C@H]3[C@@H](N2)c4cc(cc(c4O)Cl)Cl |
| Molar mass | 490.08847 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83739 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.472678 |
| InChI | InChI=1/C24H24Cl2N2O3S/c1-3-10-28(11-4-2)32(30,31)16-8-9-22-19(14-16)17-6-5-7-18(17)23(27-22)20-12-15(25)13-21(26)24(20)29/h3-6,8-9,12-14,17-18,23,27,29H,1-2,7,10-11H2/t17-,18-,23-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2572.142165 |
| Input SMILES | C=CCN(S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](N2)c1cc(Cl)cc(c1O)Cl)CC=C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H24Cl2N2O3S/c1-3-10-28(11-4-2)32(30,31)16-8-9-22-19(14-16)17-6-5-7-18(17)23(27-22)20-12-15(25)13-21(26)24(20)29/h3-6,8-9,12-14,17-18,23,27,29H,1-2,7,10-11H2/t17-,18-,23-/m1/s1 |
| Total Energy | -2572.113616 |
| Entropy | 3.140265D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2572.112672 |
| Standard InChI Key | InChIKey=ATGADNFJZJQCKY-PMAPCBKXSA-N |
| Final Isomeric SMILES | O[C]1[C](Cl)[CH][C](Cl)[CH][C]1[C@@H]2N[C]3[CH][CH][C]([CH][C]3[C@@H]4C=CC[C@@H]24)[S](=O)(=O)N(CC=C)CC=C |
| SMILES | C=CCN(S(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@@H]1C=CC[C@H]1[C@@H](N2)[C]1[CH][C]([CH][C]([C]1O)Cl)Cl)CC=C |
| Gibbs energy | -2572.206299 |
| Thermal correction to Energy | 0.501227 |
| Thermal correction to Enthalpy | 0.502171 |
| Thermal correction to Gibbs energy | 0.408544 |
