| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1n2c(=O)c3c4c(sc3nc2SCC(=O)NC5(CCCC5)C#N)CCCC4)Cl |
| Molar mass | 498.0951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66923 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.469464 |
| InChI | InChI=1/C24H23ClN4O2S2/c25-15-7-9-16(10-8-15)29-22(31)20-17-5-1-2-6-18(17)33-21(20)27-23(29)32-13-19(30)28-24(14-26)11-3-4-12-24/h7-10H,1-6,11-13H2,(H,28,30)/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2543.832082 |
| Input SMILES | N#CC1(CCCC1)NC(=O)CSc1nc2sc3c(c2c(=O)n1c1ccc(cc1)Cl)CCCC3 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H23ClN4O2S2/c25-15-7-9-16(10-8-15)29-22(31)20-17-5-1-2-6-18(17)33-21(20)27-23(29)32-13-19(30)28-24(14-26)11-3-4-12-24/h7-10H,1-6,11-13H2,(H,28,30) |
| Total Energy | -2543.803523 |
| Entropy | 3.152977D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2543.802579 |
| Standard InChI Key | InChIKey=HHTULWWMRBJNMP-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)N2[C]([N][C]3SC4=C(CCCC4)[C]3C2=O)SCC(=O)NC5(CCCC5)C#N |
| SMILES | N#CC1(CCCC1)NC(=O)CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1[C]1[CH][CH][C]([CH][CH]1)Cl)CCCC3 |
| Gibbs energy | -2543.896585 |
| Thermal correction to Energy | 0.498023 |
| Thermal correction to Enthalpy | 0.498967 |
| Thermal correction to Gibbs energy | 0.404961 |
