| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/[NH+]=c\2/c(cc3ccc(cc3o2)O)C(=O)Nc4ccc(cc4Cl)Cl)S(=O)(=O)N |
| Molar mass | 524.17527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.26952 |
| Number of basis functions | 579 |
| Zero Point Vibrational Energy | 0.636689 |
| InChI | InChI=1/C22H36Cl2N3O5S/c23-13-2-8-19(18(24)10-13)27-21(29)17-9-12-1-5-15(28)11-20(12)32-22(17)26-14-3-6-16(7-4-14)33(25,30)31/h12-20,26,28H,1-11H2,(H,27,29)(H2,25,30,31)/t12-,13-,14-,15-,16-,17-,18+,19-,20+/m0/s1/f/h27H,25H2 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2707.377092 |
| Input SMILES | Oc1ccc2c(c1)o/c(=[NH+]\c1ccc(cc1)S(=O)(=O)N)/c(c2)C(=O)Nc1ccc(cc1Cl)Cl |
| Number of orbitals | 579 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C22H36Cl2N3O5S/c23-13-2-8-19(18(24)10-13)27-21(29)17-9-12-1-5-15(28)11-20(12)32-22(17)26-14-3-6-16(7-4-14)33(25,30)31/h12-20,26,28H,1-11H2,(H,27,29)(H2,25,30,31)/t12-,13-,14-,15-,16-,17-,18+,19-,20+/m0/s1 |
| Total Energy | -2707.346524 |
| Entropy | 3.284085D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2707.34558 |
| Standard InChI Key | InChIKey=IIGRSJUFMJGSHW-HCGBJWIISA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C@@H]1CC[C@H](CC1)N[C]2O[C@@H]3C[C@@H](O)CC[C@H]3C[C@H]2C(=O)N[C@H]4CC[C@H](Cl)C[C@H]4Cl |
| SMILES | O[C@H]1CC[C@@H]2[C@@H](C1)[O][C]([NH][C@@H]1CC[C@H](CC1)S(=O)(=O)N)[C@@H](C2)[C]([NH][C@H]1CC[C@@H](C[C@H]1Cl)Cl)=O |
| Gibbs energy | -2707.443495 |
| Thermal correction to Energy | 0.667258 |
| Thermal correction to Enthalpy | 0.668202 |
| Thermal correction to Gibbs energy | 0.570287 |
