| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCC(=O)N[C@H]([C@@H](C)CC)C(=O)Nc1nnc(s1)c2ccc(cc2)Cl |
| Molar mass | 422.15433 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66487 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.486718 |
| InChI | InChI=1/C20H27ClN4O2S/c1-4-6-7-8-16(26)22-17(13(3)5-2)18(27)23-20-25-24-19(28-20)14-9-11-15(21)12-10-14/h9-13,17H,4-8H2,1-3H3,(H,22,26)(H,23,25,27)/t13-,17+/m0/s1/f/h22-23H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1997.14482 |
| Input SMILES | CC[C@@H]([C@H](C(=O)Nc1nnc(s1)c1ccc(cc1)Cl)NC(=O)CCCCC)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C20H27ClN4O2S/c1-4-6-7-8-16(26)22-17(13(3)5-2)18(27)23-20-25-24-19(28-20)14-9-11-15(21)12-10-14/h9-13,17H,4-8H2,1-3H3,(H,22,26)(H,23,25,27)/t13-,17+/m0/s1 |
| Total Energy | -1997.116496 |
| Entropy | 3.298474D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1997.115551 |
| Standard InChI Key | InChIKey=FNDLYWDAGNDAAI-SUMWQHHRSA-N |
| Final Isomeric SMILES | CCCCCC(=O)N[C@H]([C@@H](C)CC)C(=O)Nc1sc(nn1)[C]2[CH][CH][C](Cl)[CH][CH]2 |
| SMILES | CC[C@@H]([C@H](C(=O)N[C]1SC(=[N][N]=1)[C]1[CH][CH][C]([CH][CH]1)Cl)NC(=O)CCCCC)C |
| Gibbs energy | -1997.213895 |
| Thermal correction to Energy | 0.515042 |
| Thermal correction to Enthalpy | 0.515986 |
| Thermal correction to Gibbs energy | 0.417642 |