| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCc3ccco3)\[O-])c4ccc(cc4OC)OC)C(=O)OCC=C |
| Molar mass | 508.15423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.21478 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.522198 |
| InChI | InChI=1/C26H26N3O6S/c1-5-10-35-25(31)23-16(2)28-26-29(24(23)20-9-8-18(32-3)13-21(20)33-4)17(15-36-26)12-22(30)27-14-19-7-6-11-34-19/h5-9,11-13,15,24,27H,1,10,14H2,2-4H3/t24-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2009.156165 |
| Input SMILES | C=CCOC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1OC)OC)C(=CS2)/C=C(/NCc1ccco1)\[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H26N3O6S/c1-5-10-35-25(31)23-16(2)28-26-29(24(23)20-9-8-18(32-3)13-21(20)33-4)17(15-36-26)12-22(30)27-14-19-7-6-11-34-19/h5-9,11-13,15,24,27H,1,10,14H2,2-4H3/t24-/m1/s1 |
| Total Energy | -2009.123394 |
| Entropy | 3.465974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2009.12245 |
| Standard InChI Key | InChIKey=RNPXQRPGAUIUPG-XMMPIXPASA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)[C@@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NCc4occc4)N23)C(=O)OCC=C |
| SMILES | C=CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][C]1OC)OC)[C](=CS2)[CH][C]([O])NCC1=[CH][CH]=CO1)C)=O |
| Gibbs energy | -2009.225788 |
| Thermal correction to Energy | 0.55497 |
| Thermal correction to Enthalpy | 0.555914 |
| Thermal correction to Gibbs energy | 0.452575 |
