| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn2c(=O)c(=C\Nc1cccc(NC(=O)C(C)(C)C)c1)/s/c2=C(\C#N)C(=O)NC3(CO)CCCC3 |
| Molar mass | 511.22533 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.68092 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.6123 |
| InChI | InChI=1/C26H35N5O4S/c1-5-31-22(34)20(15-28-17-9-8-10-18(13-17)29-24(35)25(2,3)4)36-23(31)19(14-27)21(33)30-26(16-32)11-6-7-12-26/h8-10,13,15,19,23,28,32H,5-7,11-12,16H2,1-4H3,(H,29,35)(H,30,33)/b20-15+/t19-,23+/m0/s1/f/h29-30H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1972.40859 |
| Input SMILES | N#C/C(=c/1\s/c(=C/Nc2cccc(c2)NC(=O)C(C)(C)C)/c(=O)n1CC)/C(=O)NC1(CO)CCCC1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H35N5O4S/c1-5-31-22(34)20(15-28-17-9-8-10-18(13-17)29-24(35)25(2,3)4)36-23(31)19(14-27)21(33)30-26(16-32)11-6-7-12-26/h8-10,13,15,19,23,28,32H,5-7,11-12,16H2,1-4H3,(H,29,35)(H,30,33)/b20-15+/t19-,23+/m0/s1 |
| Total Energy | -1972.373622 |
| Entropy | 3.641556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1972.372678 |
| Standard InChI Key | InChIKey=NYFLVGSYFWGXPB-VCCMBHJQSA-N |
| Final Isomeric SMILES | CCN1[C@H](S\C(=C\Nc2cccc(NC(=O)C(C)(C)C)c2)C1=O)[C@@H](C#N)C(=O)NC3(CO)CCCC3 |
| SMILES | N#C[C@H]([C@H]1S/C(=C/Nc2cccc(c2)NC(=O)C(C)(C)C)/C(=O)N1CC)C(=O)NC1(CO)CCCC1 |
| Gibbs energy | -1972.481251 |
| Thermal correction to Energy | 0.647268 |
| Thermal correction to Enthalpy | 0.648212 |
| Thermal correction to Gibbs energy | 0.539639 |
