| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@H](CC(=O)N2c3c(c4c(s3)CCCCCC4)C#N)c5cccs5)C(=O)C1)C |
| Molar mass | 464.15922 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11984 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.528782 |
| InChI | InChI=1/C26H28N2O2S2/c1-26(2)13-19-24(20(29)14-26)17(21-10-7-11-31-21)12-23(30)28(19)25-18(15-27)16-8-5-3-4-6-9-22(16)32-25/h7,10-11,17H,3-6,8-9,12-14H2,1-2H3/t17-/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2053.99305 |
| Input SMILES | N#Cc1c2CCCCCCc2sc1N1C(=O)C[C@@H](C2=C1CC(C)(C)CC2=O)c1cccs1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C26H28N2O2S2/c1-26(2)13-19-24(20(29)14-26)17(21-10-7-11-31-21)12-23(30)28(19)25-18(15-27)16-8-5-3-4-6-9-22(16)32-25/h7,10-11,17H,3-6,8-9,12-14H2,1-2H3/t17-/m1/s1 |
| Total Energy | -2053.965289 |
| Entropy | 2.996478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2053.964345 |
| Standard InChI Key | InChIKey=FFYVNNYUDYOMCO-QGZVFWFLSA-N |
| Final Isomeric SMILES | CC1(C)CC(=O)C2=C(C1)N(C(=O)C[C@@H]2c3sccc3)c4sc5CCCCCCc5c4C#N |
| SMILES | N#C[C]1=[C](SC2=[C]1CCCCCC2)N1C(=O)C[C@@H](C2=C1CC(C)(C)CC2=O)C1=[CH][CH]=CS1 |
| Gibbs energy | -2054.053685 |
| Thermal correction to Energy | 0.556542 |
| Thermal correction to Enthalpy | 0.557486 |
| Thermal correction to Gibbs energy | 0.468146 |
