| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N([C@H]3c4ccc(c(c4)OC)O)c5nc6ccc(cc6s5)Cl |
| Molar mass | 518.07032 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7016 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.439369 |
| InChI | InChI=1/C27H19ClN2O5S/c1-12-4-7-16-23(32)21-22(14-5-9-18(31)19(10-14)34-3)30(26(33)25(21)35-24(16)13(12)2)27-29-17-8-6-15(28)11-20(17)36-27/h4-11,22,31H,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2373.290076 |
| Input SMILES | COc1cc(ccc1O)[C@@H]1N(c2sc3c(n2)ccc(c3)Cl)C(=O)c2c1c(=O)c1c(o2)c(C)c(cc1)C |
| Number of orbitals | 586 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H19ClN2O5S/c1-12-4-7-16-23(32)21-22(14-5-9-18(31)19(10-14)34-3)30(26(33)25(21)35-24(16)13(12)2)27-29-17-8-6-15(28)11-20(17)36-27/h4-11,22,31H,1-3H3/t22-/m0/s1 |
| Total Energy | -2373.260937 |
| Entropy | 3.135804D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.259993 |
| Standard InChI Key | InChIKey=FUZCIJYOGWHEJK-QFIPXVFZSA-N |
| Final Isomeric SMILES | COc1cc(ccc1O)[C@@H]2N(C(=O)C3=C2C(=O)c4ccc(C)c(C)c4O3)c5sc6cc(Cl)ccc6n5 |
| SMILES | COc1cc(ccc1O)[C@@H]1N(c2sc3c(n2)ccc(c3)Cl)C(=O)c2c1c(=O)c1c(o2)c(C)c(cc1)C |
| Gibbs energy | -2373.353487 |
| Thermal correction to Energy | 0.468508 |
| Thermal correction to Enthalpy | 0.469452 |
| Thermal correction to Gibbs energy | 0.375958 |
