| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](COC)n1c(=O)c2ccccc2nc1SCC(=O)Nc3c(c4c(s3)CCCCC4)C#N |
| Molar mass | 482.14463 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99032 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.508242 |
| InChI | InChI=1/C24H26N4O3S2/c1-15(13-31-2)28-23(30)17-9-6-7-10-19(17)26-24(28)32-14-21(29)27-22-18(12-25)16-8-4-3-5-11-20(16)33-22/h6-7,9-10,15H,3-5,8,11,13-14H2,1-2H3,(H,27,29)/t15-/m0/s1/f/h27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2160.902939 |
| Input SMILES | COC[C@@H](n1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2c(c1=O)cccc2)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H26N4O3S2/c1-15(13-31-2)28-23(30)17-9-6-7-10-19(17)26-24(28)32-14-21(29)27-22-18(12-25)16-8-4-3-5-11-20(16)33-22/h6-7,9-10,15H,3-5,8,11,13-14H2,1-2H3,(H,27,29)/t15-/m0/s1 |
| Total Energy | -2160.872964 |
| Entropy | 3.250176D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.87202 |
| Standard InChI Key | InChIKey=CDMLHBRNCFZKNN-HNNXBMFYSA-N |
| Final Isomeric SMILES | COC[C@H](C)N1C(=O)[C]2[CH][CH][CH][CH][C]2N=C1SCC(=O)N[C]3SC4=C(CCCCC4)[C]3C#N |
| SMILES | COC[C@@H](N1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)SCC(=O)N[C]1SC2=[C]([C]1C#N)CCCCC2)C |
| Gibbs energy | -2160.968924 |
| Thermal correction to Energy | 0.538217 |
| Thermal correction to Enthalpy | 0.539161 |
| Thermal correction to Gibbs energy | 0.442257 |
