| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N2C(=O)/C(=C/c3c4ccccc4cc5c3cccc5)/SC2=S |
| Molar mass | 513.0817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.53016 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.44186 |
| InChI | InChI=1/C27H21N3O4S2/c1-16(25(31)28-19-10-12-20(13-11-19)30(33)34)29-26(32)24(36-27(29)35)15-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-16,33-34H,1H3,(H,28,31)/b24-15-/t16-/m0/s1/f/h28H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2290.809761 |
| Input SMILES | O=C([C@@H](N1C(=S)S/C(=C\c2c3ccccc3cc3c2cccc3)/C1=O)C)Nc1ccc(cc1)[N+](=O)[O-] |
| Number of orbitals | 586 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C27H21N3O4S2/c1-16(25(31)28-19-10-12-20(13-11-19)30(33)34)29-26(32)24(36-27(29)35)15-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-16,33-34H,1H3,(H,28,31)/b24-15-/t16-/m0/s1 |
| Total Energy | -2290.781565 |
| Entropy | 3.135905D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2290.780621 |
| Standard InChI Key | InChIKey=GQURAZWMBGXIKD-PHQOBFFQSA-N |
| Final Isomeric SMILES | C[C@H](N1C(=S)S\C(=C/c2c3ccccc3cc4ccccc24)C1=O)C(=O)Nc5ccc(cc5)N(O)O |
| SMILES | O=C([C@@H](N1C(=S)S/C(=C\c2c3ccccc3cc3c2cccc3)/C1=O)C)Nc1ccc(cc1)N(O)O |
| Gibbs energy | -2290.874118 |
| Thermal correction to Energy | 0.470055 |
| Thermal correction to Enthalpy | 0.471 |
| Thermal correction to Gibbs energy | 0.377503 |
