| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)N2[C@H](C(=C(C2=O)[O-])C(=O)c3cc4ccccc4o3)c5ccncc5)C(=O)OCC=C |
| Molar mass | 500.09163 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.17887 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.425768 |
| InChI | InChI=1/C26H18N3O6S/c1-3-12-34-25(33)23-14(2)28-26(36-23)29-20(15-8-10-27-11-9-15)19(22(31)24(29)32)21(30)18-13-16-6-4-5-7-17(16)35-18/h3-11,13,20H,1,12H2,2H3/t20-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2004.693588 |
| Input SMILES | C=CCOC(=O)c1sc(nc1C)N1[C@@H](c2ccncc2)C(=C(C1=O)[O-])C(=O)c1cc2c(o1)cccc2 |
| Number of orbitals | 580 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C26H18N3O6S/c1-3-12-34-25(33)23-14(2)28-26(36-23)29-20(15-8-10-27-11-9-15)19(22(31)24(29)32)21(30)18-13-16-6-4-5-7-17(16)35-18/h3-11,13,20H,1,12H2,2H3/t20-/m0/s1 |
| Total Energy | -2004.66408 |
| Entropy | 3.251954D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2004.663135 |
| Standard InChI Key | InChIKey=RZNZNMBXYBHTGT-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[N][C](S[C]1C(=O)OCC=C)N2[C@@H]([C]3[CH][CH][N][CH][CH]3)[C](C(=O)C2=O)C(=O)C4=C[C]5[CH][CH][CH][CH][C]5O4 |
| SMILES | C=CCOC(=O)[C]1[C]([N][C](S1)N1C(=O)[C]([C]([C](=O)C2=[CH][C]3[C]([CH][CH][CH][CH]3)O2)[C@@H]1[C]1[CH][CH][N][CH][CH]1)=O)C |
| Gibbs energy | -2004.760092 |
| Thermal correction to Energy | 0.455277 |
| Thermal correction to Enthalpy | 0.456221 |
| Thermal correction to Gibbs energy | 0.359264 |
