| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(sc(c1C(=O)OCC)NC(=O)CN2C(=O)[C@@]3(CCCc4c3cccc4)NC2=O)C |
| Molar mass | 469.16714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93916 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.522781 |
| InChI | InChI=1/C24H27N3O5S/c1-4-16-14(3)33-20(19(16)21(29)32-5-2)25-18(28)13-27-22(30)24(26-23(27)31)12-8-10-15-9-6-7-11-17(15)24/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,28)(H,26,31)/t24-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1859.32556 |
| Input SMILES | CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(C2=O)CCCc2c3cccc2)sc(c1CC)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H27N3O5S/c1-4-16-14(3)33-20(19(16)21(29)32-5-2)25-18(28)13-27-22(30)24(26-23(27)31)12-8-10-15-9-6-7-11-17(15)24/h6-7,9,11H,4-5,8,10,12-13H2,1-3H3,(H,25,28)(H,26,31)/t24-/m0/s1 |
| Total Energy | -1859.295535 |
| Entropy | 3.248969D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1859.29459 |
| Standard InChI Key | InChIKey=NGBWHISYCONXMQ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)CN2C(=O)N[C@]3(CCC[C]4[CH][CH][CH][CH][C]34)C2=O)SC(=C1CC)C |
| SMILES | CCOC(=O)[C]1[C](SC(=[C]1CC)C)NC(=O)CN1C(=O)N[C@@]2(C1=O)CCC[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1859.391458 |
| Thermal correction to Energy | 0.552807 |
| Thermal correction to Enthalpy | 0.553751 |
| Thermal correction to Gibbs energy | 0.456883 |
