| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1cccc2c1nc\3n(c2=O)CCC/C3=C\c4cc(cc(c4)O)Cc5ccccc5 |
| Molar mass | 500.17698 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61398 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.55629 |
| InChI | InChI=1/C29H32N2O4S/c1-19(2)36(34,35)26-12-6-11-25-27(26)30-28-23(10-7-13-31(28)29(25)33)16-22-15-21(17-24(32)18-22)14-20-8-4-3-5-9-20/h3-6,8-9,11-12,15-19,28,30,32,34-35H,7,10,13-14H2,1-2H3/b23-16+/t28-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1919.764398 |
| Input SMILES | Oc1cc(cc(c1)Cc1ccccc1)/C=C/1\CCCn2c1nc1c(c2=O)cccc1S(=O)(=O)C(C)C |
| Number of orbitals | 600 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C29H32N2O4S/c1-19(2)36(34,35)26-12-6-11-25-27(26)30-28-23(10-7-13-31(28)29(25)33)16-22-15-21(17-24(32)18-22)14-20-8-4-3-5-9-20/h3-6,8-9,11-12,15-19,28,30,32,34-35H,7,10,13-14H2,1-2H3/b23-16+/t28-/m0/s1 |
| Total Energy | -1919.735627 |
| Entropy | 3.071373D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1919.734683 |
| Standard InChI Key | InChIKey=HPZLJBQZLQBXQP-KODJDXEOSA-N |
| Final Isomeric SMILES | CC(C)[S](O)(O)c1cccc2C(=O)N3CCC\C(=C/c4cc(O)cc(Cc5ccccc5)c4)[C@H]3Nc12 |
| SMILES | Oc1cc(cc(c1)Cc1ccccc1)/C=C/1\CCCN2[C@@H]1Nc1c(C2=O)cccc1S(C(C)C)(O)O |
| Gibbs energy | -1919.826256 |
| Thermal correction to Energy | 0.585061 |
| Thermal correction to Enthalpy | 0.586005 |
| Thermal correction to Gibbs energy | 0.494432 |
