| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)c2nnc(o2)NC(=O)[C@H]3CCCN3S(=O)(=O)c4ccc(s4)Cl |
| Molar mass | 498.04346 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22187 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.409879 |
| InChI | InChI=1/C19H19ClN4O6S2/c1-28-13-6-5-11(10-14(13)29-2)18-22-23-19(30-18)21-17(25)12-4-3-9-24(12)32(26,27)16-8-7-15(20)31-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,21,23,25)/t12-/m1/s1/f/h21H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2651.47979 |
| Input SMILES | COc1cc(ccc1OC)c1nnc(o1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(s1)Cl |
| Number of orbitals | 530 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C19H19ClN4O6S2/c1-28-13-6-5-11(10-14(13)29-2)18-22-23-19(30-18)21-17(25)12-4-3-9-24(12)32(26,27)16-8-7-15(20)31-16/h5-8,10,12H,3-4,9H2,1-2H3,(H,21,23,25)/t12-/m1/s1 |
| Total Energy | -2651.451439 |
| Entropy | 3.193862D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2651.450495 |
| Standard InChI Key | InChIKey=RZUULJUYWGTFPS-GFCCVEGCSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)c2oc(NC(=O)[C@H]3CCCN3[S](=O)(=O)c4sc(Cl)cc4)nn2 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)c1nnc(o1)NC(=O)[C@H]1CCCN1S(=O)(=O)C1=[CH][CH]=C(S1)Cl |
| Gibbs energy | -2651.54572 |
| Thermal correction to Energy | 0.43823 |
| Thermal correction to Enthalpy | 0.439174 |
| Thermal correction to Gibbs energy | 0.343948 |
