| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(sc1NC(=O)c2ccc(cc2)O[C@H](C)C(=O)N/N=C/c3ccc(cc3)O)C)C |
| Molar mass | 509.16206 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33017 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.535292 |
| InChI | InChI=1/C26H27N3O6S/c1-5-34-26(33)22-15(2)17(4)36-25(22)28-24(32)19-8-12-21(13-9-19)35-16(3)23(31)29-27-14-18-6-10-20(30)11-7-18/h6-14,16,30H,5H2,1-4H3,(H,28,32)(H,29,31)/b27-14+/t16-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2009.809495 |
| Input SMILES | CCOC(=O)c1c(NC(=O)c2ccc(cc2)O[C@@H](C(=O)N/N=C/c2ccc(cc2)O)C)sc(c1C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H27N3O6S/c1-5-34-26(33)22-15(2)17(4)36-25(22)28-24(32)19-8-12-21(13-9-19)35-16(3)23(31)29-27-14-18-6-10-20(30)11-7-18/h6-14,16,30H,5H2,1-4H3,(H,28,32)(H,29,31)/b27-14+/t16-/m1/s1 |
| Total Energy | -2009.775626 |
| Entropy | 3.622036D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2009.774682 |
| Standard InChI Key | InChIKey=GHUYJCLIQOWQRH-NKZWWHGNSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)[C]2[CH][CH][C]([CH][CH]2)O[C@H](C)C(=O)N\N=C\[C]3[CH][CH][C](O)[CH][CH]3)SC(=C1C)C |
| SMILES | CCOC(=O)[C]1[C](SC(=[C]1C)C)NC(=O)[C]1[CH][CH][C]([CH][CH]1)O[C@@H](C(=O)N/N=C/[C]1[CH][CH][C]([CH][CH]1)O)C |
| Gibbs energy | -2009.882673 |
| Thermal correction to Energy | 0.569161 |
| Thermal correction to Enthalpy | 0.570105 |
| Thermal correction to Gibbs energy | 0.462114 |
