| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@H](C(=C(N2c3c(c4c(s3)CCCCC4)C#N)N)C#N)c5ccc(cc5)SC)C(=O)C1)C |
| Molar mass | 514.18611 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58242 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.575907 |
| InChI | InChI=1/C29H30N4OS2/c1-29(2)13-22-26(23(34)14-29)25(17-9-11-18(35-3)12-10-17)21(16-31)27(32)33(22)28-20(15-30)19-7-5-4-6-8-24(19)36-28/h9-12,25H,4-8,13-14,32H2,1-3H3/t25-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2202.74116 |
| Input SMILES | CSc1ccc(cc1)[C@H]1C(=C(N)N(C2=C1C(=O)CC(C2)(C)C)c1sc2c(c1C#N)CCCCC2)C#N |
| Number of orbitals | 608 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C29H30N4OS2/c1-29(2)13-22-26(23(34)14-29)25(17-9-11-18(35-3)12-10-17)21(16-31)27(32)33(22)28-20(15-30)19-7-5-4-6-8-24(19)36-28/h9-12,25H,4-8,13-14,32H2,1-3H3/t25-/m0/s1 |
| Total Energy | -2202.708709 |
| Entropy | 3.367533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2202.707764 |
| Standard InChI Key | InChIKey=JDNGSIROQDQLQG-VWLOTQADSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@H]2C(=C(N)N(C3=C2C(=O)CC(C)(C)C3)c4sc5CCCCCc5c4C#N)C#N |
| SMILES | N#CC1=C(N)N([C]2SC3=[C]([C]=2C#N)CCCCC3)C2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)SC)C(=O)CC(C2)(C)C |
| Gibbs energy | -2202.808167 |
| Thermal correction to Energy | 0.608359 |
| Thermal correction to Enthalpy | 0.609303 |
| Thermal correction to Gibbs energy | 0.5089 |
