| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2NS(=O)(=O)c3ccc4c(c3)[C@@H]5C=CC[C@H]5[C@H](N4)c6ccc(cc6)C(=O)[O-] |
| Molar mass | 495.13785 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67248 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.496128 |
| InChI | InChI=1/C29H23N2O4S/c32-29(33)20-13-11-19(12-14-20)28-24-9-4-8-23(24)25-17-21(15-16-26(25)30-28)36(34,35)31-27-10-3-6-18-5-1-2-7-22(18)27/h1-8,10-17,23-24,28,30-31H,9H2/t23-,24-,28-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1916.91094 |
| Input SMILES | [O-]C(=O)c1ccc(cc1)[C@H]1Nc2ccc(cc2[C@H]2[C@H]1CC=C2)S(=O)(=O)Nc1cccc2c1cccc2 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C29H23N2O4S/c32-29(33)20-13-11-19(12-14-20)28-24-9-4-8-23(24)25-17-21(15-16-26(25)30-28)36(34,35)31-27-10-3-6-18-5-1-2-7-22(18)27/h1-8,10-17,23-24,28,30-31H,9H2/t23-,24-,28-/m1/s1 |
| Total Energy | -1916.884205 |
| Entropy | 2.955157D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1916.883261 |
| Standard InChI Key | InChIKey=MTYWAKAKSBZILM-PRVBGKCFSA-N |
| Final Isomeric SMILES | O=[C](=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]2N[C]3[CH][CH][C]([CH][C]3[C@@H]4C=CC[C@@H]24)[S](=O)(=O)NC5=CC=C[C]6C=CC=C[C]56 |
| SMILES | O=[C](=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]1N[C]2[CH][CH][C]([CH][C]2[C@H]2[C@H]1CC=C2)S(=O)(=O)N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1916.971369 |
| Thermal correction to Energy | 0.522863 |
| Thermal correction to Enthalpy | 0.523807 |
| Thermal correction to Gibbs energy | 0.435699 |
