| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1ccccc1/C=C\2/C(=O)N(/C(=N\c3cccc(c3)C(=O)[O-])/S2)c4ccccc4 |
| Molar mass | 455.10655 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.95411 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.421939 |
| InChI | InChI=1/C26H19N2O4S/c1-2-15-32-22-14-7-6-9-18(22)17-23-24(29)28(21-12-4-3-5-13-21)26(33-23)27-20-11-8-10-19(16-20)25(30)31/h2-14,16-17H,1,15H2/b23-17-,27-26? |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1801.093059 |
| Input SMILES | C=CCOc1ccccc1/C=C/1\S/C(=N/c2cccc(c2)C(=O)[O-])/N(C1=O)c1ccccc1 |
| Number of orbitals | 537 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H19N2O4S/c1-2-15-32-22-14-7-6-9-18(22)17-23-24(29)28(21-12-4-3-5-13-21)26(33-23)27-20-11-8-10-19(16-20)25(30)31/h2-14,16-17H,1,15H2/b23-17-,27-26? |
| Total Energy | -1801.066111 |
| Entropy | 3.086768D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1801.065167 |
| Standard InChI Key | InChIKey=OKMILVLXORNIDZ-XMIRZNSJSA-N |
| Final Isomeric SMILES | C=CCO[C]1[CH][CH][CH][CH][C]1\C=C2/SC(=N[C]3[CH][CH][CH][C]([CH]3)[C](=O)=O)N([C]4[CH][CH][CH][CH][CH]4)C2=O |
| SMILES | C=CCO[C]1[CH][CH][CH][CH][C]1/C=C/1\S/C(=N\[C]2[CH][CH][CH][C]([CH]2)[C](=O)=O)/N(C1=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1801.157199 |
| Thermal correction to Energy | 0.448887 |
| Thermal correction to Enthalpy | 0.449831 |
| Thermal correction to Gibbs energy | 0.357799 |
