| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc2c(c1)sc(n2)N3[C@H](C(=C(C3=O)[O-])C(=O)c4cccs4)c5cccc(c5)OCC=C |
| Molar mass | 517.08919 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.6733 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.458969 |
| InChI | InChI=1/C27H21N2O5S2/c1-3-12-34-17-8-5-7-16(14-17)23-22(24(30)20-9-6-13-35-20)25(31)26(32)29(23)27-28-19-11-10-18(33-4-2)15-21(19)36-27/h3,5-11,13-15,23H,1,4,12H2,2H3/t23-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2312.440479 |
| Input SMILES | C=CCOc1cccc(c1)[C@@H]1N(c2nc3c(s2)cc(cc3)OCC)C(=O)C(=C1C(=O)c1cccs1)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21N2O5S2/c1-3-12-34-17-8-5-7-16(14-17)23-22(24(30)20-9-6-13-35-20)25(31)26(32)29(23)27-28-19-11-10-18(33-4-2)15-21(19)36-27/h3,5-11,13-15,23H,1,4,12H2,2H3/t23-/m0/s1 |
| Total Energy | -2312.409937 |
| Entropy | 3.321784D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2312.408992 |
| Standard InChI Key | InChIKey=YMAVUJXZDZNGPY-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCO[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)C3=O)C(=O)c5sccc5 |
| SMILES | C=CCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N(C2=N[C]3[C]([CH][C]([CH][CH]3)OCC)S2)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CS1)=O |
| Gibbs energy | -2312.508031 |
| Thermal correction to Energy | 0.489512 |
| Thermal correction to Enthalpy | 0.490456 |
| Thermal correction to Gibbs energy | 0.391418 |
