| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4ccncc4)c5cccc(c5)OCC=C |
| Molar mass | 498.11237 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.72309 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.452224 |
| InChI | InChI=1/C27H20N3O5S/c1-3-13-35-19-6-4-5-17(14-19)23-22(24(31)16-9-11-28-12-10-16)25(32)26(33)30(23)27-29-20-8-7-18(34-2)15-21(20)36-27/h3-12,14-15,23H,1,13H2,2H3/t23-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1968.817866 |
| Input SMILES | C=CCOc1cccc(c1)[C@@H]1N(c2nc3c(s2)cc(cc3)OC)C(=O)C(=C1C(=O)c1ccncc1)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C27H20N3O5S/c1-3-13-35-19-6-4-5-17(14-19)23-22(24(31)16-9-11-28-12-10-16)25(32)26(33)30(23)27-29-20-8-7-18(34-2)15-21(20)36-27/h3-12,14-15,23H,1,13H2,2H3/t23-/m0/s1 |
| Total Energy | -1968.788575 |
| Entropy | 3.205534D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1968.787631 |
| Standard InChI Key | InChIKey=PISNVCYUVHBNAY-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2N=C(S[C]2[CH]1)N3[C@@H]([C]4[CH][CH][CH][C]([CH]4)OCC=C)[C](C(=O)[C]5[CH][CH][N][CH][CH]5)C(=O)C3=O |
| SMILES | C=CCO[C]1[CH][CH][CH][C]([CH]1)[C@H]1[C]([C](=O)C(=O)N1C1=N[C]2[C]([CH][C]([CH][CH]2)OC)S1)[C](=O)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1968.883204 |
| Thermal correction to Energy | 0.481514 |
| Thermal correction to Enthalpy | 0.482458 |
| Thermal correction to Gibbs energy | 0.386885 |
