| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2C(=NC(=NC2=O)SCC(=O)Nc3ccc(cc3)S(=O)(=O)NC(C)(C)C)S[C@H]1C(=O)[O-] |
| Molar mass | 509.06233 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02405 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.432344 |
| InChI | InChI=1/C20H21N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,15H,9H2,1-4H3,(H,21,25)(H,24,29,30)/t15-/m1/s1/f/h21,24H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2628.683224 |
| Input SMILES | O=C(Nc1ccc(cc1)S(=O)(=O)NC(C)(C)C)CSC1=NC(=O)C2=C([C@@H](SC2=N1)C(=O)[O-])C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C20H21N4O6S3/c1-10-14-16(26)22-19(23-17(14)32-15(10)18(27)28)31-9-13(25)21-11-5-7-12(8-6-11)33(29,30)24-20(2,3)4/h5-8,15H,9H2,1-4H3,(H,21,25)(H,24,29,30)/t15-/m1/s1 |
| Total Energy | -2628.652193 |
| Entropy | 3.395271D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2628.651249 |
| Standard InChI Key | InChIKey=BKBRHDFQSSZXFP-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC1=C2[C]([N][C]([N]C2=O)SCC(=O)N[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)NC(C)(C)C)S[C@H]1C([O])=O |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)[S@]([O])(=O)NC(C)(C)C)CS[C]1[N]C(=O)C2=C([C@@H](S[C]2[N]1)[C]([O])=O)C |
| Gibbs energy | -2628.752479 |
| Thermal correction to Energy | 0.463376 |
| Thermal correction to Enthalpy | 0.46432 |
| Thermal correction to Gibbs energy | 0.363089 |
