| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(sc1c2ccccc2)NC(=O)CSc3nnc(s3)NC)C(=O)N4CCCCC4 |
| Molar mass | 487.11704 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8061 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.486189 |
| InChI | InChI=1/C22H25N5O2S3/c1-14-17(20(29)27-11-7-4-8-12-27)19(31-18(14)15-9-5-3-6-10-15)24-16(28)13-30-22-26-25-21(23-2)32-22/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,23,25)(H,24,28)/f/h23-24H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2461.665517 |
| Input SMILES | CNc1nnc(s1)SCC(=O)Nc1sc(c(c1C(=O)N1CCCCC1)C)c1ccccc1 |
| Number of orbitals | 542 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H25N5O2S3/c1-14-17(20(29)27-11-7-4-8-12-27)19(31-18(14)15-9-5-3-6-10-15)24-16(28)13-30-22-26-25-21(23-2)32-22/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,23,25)(H,24,28) |
| Total Energy | -2461.635974 |
| Entropy | 3.237967D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2461.63503 |
| Standard InChI Key | InChIKey=WEGLVFHWZDIOBM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CNc1sc(SCC(=O)Nc2sc([C]3[CH][CH][CH][CH][CH]3)c(C)c2C(=O)N4CCCCC4)nn1 |
| SMILES | CNc1nnc(s1)SCC(=O)N[C]1SC(=[C]([C]=1C(=O)N1CCCCC1)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2461.73157 |
| Thermal correction to Energy | 0.515731 |
| Thermal correction to Enthalpy | 0.516675 |
| Thermal correction to Gibbs energy | 0.420135 |
