| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN([C@@H](c1ccc(c(c1)OC)O)C(=O)NCS(=O)(=O)c2ccc(cc2)C)C(=O)c3cccnc3 |
| Molar mass | 511.17771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90542 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.563057 |
| InChI | InChI=1/C26H31N3O6S/c1-4-14-29(26(32)20-6-5-13-27-16-20)24(19-9-12-22(30)23(15-19)35-3)25(31)28-17-36(33,34)21-10-7-18(2)8-11-21/h5-13,15-16,24,30,33-34H,4,14,17H2,1-3H3,(H,28,31)/t24-/m0/s1/f/h28H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2010.871512 |
| Input SMILES | CCCN(C(=O)c1cccnc1)[C@@H](c1ccc(c(c1)OC)O)C(=O)NCS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H31N3O6S/c1-4-14-29(26(32)20-6-5-13-27-16-20)24(19-9-12-22(30)23(15-19)35-3)25(31)28-17-36(33,34)21-10-7-18(2)8-11-21/h5-13,15-16,24,30,33-34H,4,14,17H2,1-3H3,(H,28,31)/t24-/m0/s1 |
| Total Energy | -2010.838378 |
| Entropy | 3.499715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2010.837434 |
| Standard InChI Key | InChIKey=SZFXYALHYJTDPY-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCCN([C@H](C(=O)NC[S](O)(O)c1ccc(C)cc1)c2ccc(O)c(OC)c2)C(=O)c3cccnc3 |
| SMILES | CCCN(C(=O)c1cccnc1)[C@@H](c1ccc(c(c1)OC)O)C(=O)NCS(c1ccc(cc1)C)(O)O |
| Gibbs energy | -2010.941778 |
| Thermal correction to Energy | 0.596191 |
| Thermal correction to Enthalpy | 0.597135 |
| Thermal correction to Gibbs energy | 0.492791 |
