| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)[C@H]4C=CC[C@@H]4[C@H](N3)c5c6ccccc6ccc5O |
| Molar mass | 498.16133 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40092 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.534525 |
| InChI | InChI=1/C29H30N2O4S/c1-35-20-12-10-19(11-13-20)31-36(33,34)21-14-15-26-25(17-21)23-7-4-8-24(23)29(30-26)28-22-6-3-2-5-18(22)9-16-27(28)32/h2-7,9-18,22-24,27-32H,8H2,1H3/t18-,22-,23-,24-,27+,28-,29-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1918.548921 |
| Input SMILES | COc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)c1c(O)ccc2c1cccc2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H30N2O4S/c1-35-20-12-10-19(11-13-20)31-36(33,34)21-14-15-26-25(17-21)23-7-4-8-24(23)29(30-26)28-22-6-3-2-5-18(22)9-16-27(28)32/h2-7,9-18,22-24,27-32H,8H2,1H3/t18-,22-,23-,24-,27+,28-,29-/m0/s1 |
| Total Energy | -1918.521252 |
| Entropy | 3.019923D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1918.520308 |
| Standard InChI Key | InChIKey=QAFLDTKRHANWOR-XTQYWHMRSA-N |
| Final Isomeric SMILES | COc1ccc(N[S](=O)(=O)c2ccc3N[C@@H]([C@H]4CC=C[C@@H]4c3c2)[C@@H]5[C@H](O)C=C[C@@H]6C=CC=C[C@H]56)cc1 |
| SMILES | COc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](N2)[C@@H]1[C@H](O)C=C[C@H]2[C@@H]1C=CC=C2 |
| Gibbs energy | -1918.610347 |
| Thermal correction to Energy | 0.562194 |
| Thermal correction to Enthalpy | 0.563138 |
| Thermal correction to Gibbs energy | 0.473099 |
