| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=O)Nc2cc(ccc2S1)C(=O)OCC(=O)N3[C@@H](CC(=N3)c4cccs4)c5cccs5 |
| Molar mass | 497.05377 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53562 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.417377 |
| InChI | InChI=1/C23H19N3O4S3/c1-13-22(28)24-15-10-14(6-7-19(15)33-13)23(29)30-12-21(27)26-17(20-5-3-9-32-20)11-16(25-26)18-4-2-8-31-18/h2-10,13,17H,11-12H2,1H3,(H,24,28)/t13-,17-/m0/s1/f/h24H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2536.951448 |
| Input SMILES | O=C1Nc2cc(ccc2S[C@H]1C)C(=O)OCC(=O)N1N=C(C[C@H]1c1cccs1)c1cccs1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H19N3O4S3/c1-13-22(28)24-15-10-14(6-7-19(15)33-13)23(29)30-12-21(27)26-17(20-5-3-9-32-20)11-16(25-26)18-4-2-8-31-18/h2-10,13,17H,11-12H2,1H3,(H,24,28)/t13-,17-/m0/s1 |
| Total Energy | -2536.923424 |
| Entropy | 3.213349D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2536.92248 |
| Standard InChI Key | InChIKey=ZXVRZFPNXYADLS-GUYCJALGSA-N |
| Final Isomeric SMILES | C[C@@H]1S[C]2[CH][CH][C]([CH][C]2NC1=O)C(=O)OCC(=O)N3N=C(C[C@H]3c4sccc4)c5sccc5 |
| SMILES | O=C1N[C]2[CH][C]([CH][CH][C]2S[C@H]1C)C(=O)OCC(=O)N1N=C(C[C@H]1C1=[CH][CH]=CS1)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2537.018286 |
| Thermal correction to Energy | 0.445401 |
| Thermal correction to Enthalpy | 0.446346 |
| Thermal correction to Gibbs energy | 0.350539 |
