| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc-2c(c1)Cc3c2ccc(c3)S(=O)(=O)Nc4ccc(cc4)NC(=O)C56CC7CC(C5)CC(C7)C6 |
| Molar mass | 498.19771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31412 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.588211 |
| InChI | InChI=1/C30H30N2O3S/c33-29(30-16-19-11-20(17-30)13-21(12-19)18-30)31-24-5-7-25(8-6-24)32-36(34,35)26-9-10-28-23(15-26)14-22-3-1-2-4-27(22)28/h1-10,15,19-21,32H,11-14,16-18H2,(H,31,33)/t19-,20+,21-,30-/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1883.927981 |
| Input SMILES | O=C(C12CC3CC(C2)CC(C1)C3)Nc1ccc(cc1)NS(=O)(=O)c1ccc2-c3c(Cc2c1)cccc3 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C30H30N2O3S/c33-29(30-16-19-11-20(17-30)13-21(12-19)18-30)31-24-5-7-25(8-6-24)32-36(34,35)26-9-10-28-23(15-26)14-22-3-1-2-4-27(22)28/h1-10,15,19-21,32H,11-14,16-18H2,(H,31,33)/t19-,20+,21-,30- |
| Total Energy | -1883.901285 |
| Entropy | 2.998424D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1883.90034 |
| Standard InChI Key | InChIKey=QINNWJGOPNYFNQ-PNBYYLEXSA-N |
| Final Isomeric SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)N[S](=O)(=O)[C]2[CH][CH][C]3[C]([CH]2)C[C]4[CH][CH][CH][CH][C]34)C56CC7CC(CC(C7)C5)C6 |
| SMILES | O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)C[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1883.989738 |
| Thermal correction to Energy | 0.614907 |
| Thermal correction to Enthalpy | 0.615851 |
| Thermal correction to Gibbs energy | 0.526453 |
