| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2=C([C@H](C1C(=O)OC)c3ccc(s3)C#Cc4ccccc4)C(=O)CCC2 |
| Molar mass | 403.12422 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8548 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.425298 |
| InChI | InChI=1/C24H21NO3S/c1-15-21(24(27)28-2)23(22-18(25-15)9-6-10-19(22)26)20-14-13-17(29-20)12-11-16-7-4-3-5-8-16/h3-5,7-8,13-14,21,23H,6,9-10H2,1-2H3/t21-,23-/m0/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1597.136967 |
| Input SMILES | COC(=O)C1C(=NC2=C([C@H]1c1ccc(s1)C#Cc1ccccc1)C(=O)CCC2)C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C24H21NO3S/c1-15-21(24(27)28-2)23(22-18(25-15)9-6-10-19(22)26)20-14-13-17(29-20)12-11-16-7-4-3-5-8-16/h3-5,7-8,13-14,21,23H,6,9-10H2,1-2H3/t21-,23-/m0/s1 |
| Total Energy | -1597.1121 |
| Entropy | 2.852088D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.111156 |
| Standard InChI Key | InChIKey=PYDRLPGHKHCSJT-GMAHTHKFSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H]1[C@H](c2sc(cc2)C#C[C]3[CH][CH][CH][CH][CH]3)C4=C(CCCC4=O)N=C1C |
| SMILES | COC(=O)[C@H]1C(=NC2=C([C@H]1C1=[CH][CH]=[C]([C]#C[C]3[CH][CH][CH][CH][CH]3)S1)C(=O)CCC2)C |
| Gibbs energy | -1597.196191 |
| Thermal correction to Energy | 0.450165 |
| Thermal correction to Enthalpy | 0.451109 |
| Thermal correction to Gibbs energy | 0.366074 |
