| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)OCC(=O)N2CCSC23CCN(CC3)C(=O)NC45CC6CC(C4)CC(C6)C5 |
| Molar mass | 469.23991 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.31931 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.633575 |
| InChI | InChI=1/C26H35N3O3S/c30-23(18-32-22-4-2-1-3-5-22)29-10-11-33-26(29)6-8-28(9-7-26)24(31)27-25-15-19-12-20(16-25)14-21(13-19)17-25/h1-5,19-21H,6-18H2,(H,27,31)/t19-,20+,21-,25-/f/h27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1789.807696 |
| Input SMILES | O=C(N1CCSC21CCN(CC2)C(=O)NC12CC3CC(C2)CC(C1)C3)COc1ccccc1 |
| Number of orbitals | 569 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C26H35N3O3S/c30-23(18-32-22-4-2-1-3-5-22)29-10-11-33-26(29)6-8-28(9-7-26)24(31)27-25-15-19-12-20(16-25)14-21(13-19)17-25/h1-5,19-21H,6-18H2,(H,27,31)/t19-,20+,21-,25- |
| Total Energy | -1789.781091 |
| Entropy | 2.957236D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1789.780147 |
| Standard InChI Key | InChIKey=MEBQQQVRSZBHFX-ZHVWDZEKSA-N |
| Final Isomeric SMILES | O=C(CO[C]1[CH][CH][CH][CH][CH]1)N2CCSC23CCN(CC3)C(=O)NC45CC6CC(CC(C6)C4)C5 |
| SMILES | O=C(N1CCS[C@@]21CCN(CC2)C(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CO[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1789.868317 |
| Thermal correction to Energy | 0.66018 |
| Thermal correction to Enthalpy | 0.661124 |
| Thermal correction to Gibbs energy | 0.572954 |
