| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)c2nc(on2)C[NH+]3CCC(CC3)C(=O)NCCSCc4ccc(cc4)Cl |
| Molar mass | 531.18328 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95003 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.604839 |
| InChI | InChI=1/C26H34ClN4O4S/c1-33-22-8-5-20(15-23(22)34-2)25-29-24(35-30-25)16-31-12-9-19(10-13-31)26(32)28-11-14-36-17-18-3-6-21(27)7-4-18/h3-8,15,19,25,30-31H,9-14,16-17H2,1-2H3,(H,28,32)/t25-/m0/s1/f/h28H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2376.597526 |
| Input SMILES | COc1cc(ccc1OC)c1noc(n1)C[NH+]1CCC(CC1)C(=O)NCCSCc1ccc(cc1)Cl |
| Number of orbitals | 612 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C26H34ClN4O4S/c1-33-22-8-5-20(15-23(22)34-2)25-29-24(35-30-25)16-31-12-9-19(10-13-31)26(32)28-11-14-36-17-18-3-6-21(27)7-4-18/h3-8,15,19,25,30-31H,9-14,16-17H2,1-2H3,(H,28,32)/t25-/m0/s1 |
| Total Energy | -2376.564237 |
| Entropy | 3.674828D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2376.563292 |
| Standard InChI Key | InChIKey=KKEQRWQKWSNDCS-VWLOTQADSA-N |
| Final Isomeric SMILES | COc1ccc(cc1OC)[C@@H]2NOC(=N2)C[NH]3CC[C@H](CC3)C(=O)NCCSCc4ccc(Cl)cc4 |
| SMILES | COc1cc(ccc1OC)[C@@H]1NOC(=N1)C[NH]1CC[C@H](CC1)C(=O)NCCSCc1ccc(cc1)Cl |
| Gibbs energy | -2376.672857 |
| Thermal correction to Energy | 0.638128 |
| Thermal correction to Enthalpy | 0.639072 |
| Thermal correction to Gibbs energy | 0.529508 |
