| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)Nc1c(cnn1C)C#N)n2c(nnc2SCCc3ccccc3)N |
| Molar mass | 410.16373 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6374 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.438487 |
| InChI | InChI=1/C19H22N8OS/c1-3-15(17(28)23-16-14(11-20)12-22-26(16)2)27-18(21)24-25-19(27)29-10-9-13-7-5-4-6-8-13/h4-8,12,15H,3,9-10H2,1-2H3,(H2,21,24)(H,23,28)/t15-/m0/s1/f/h23H,21H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1639.806511 |
| Input SMILES | CC[C@H](n1c(SCCc2ccccc2)nnc1N)C(=O)Nc1c(C#N)cnn1C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C19H22N8OS/c1-3-15(17(28)23-16-14(11-20)12-22-26(16)2)27-18(21)24-25-19(27)29-10-9-13-7-5-4-6-8-13/h4-8,12,15H,3,9-10H2,1-2H3,(H2,21,24)(H,23,28)/t15-/m0/s1 |
| Total Energy | -1639.779735 |
| Entropy | 3.070166D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1639.778791 |
| Standard InChI Key | InChIKey=RXKAUMZQWMTJOO-HNNXBMFYSA-N |
| Final Isomeric SMILES | CC[C@H](n1c(N)nnc1SCC[C]2[CH][CH][CH][CH][CH]2)C(=O)N[C]3[C]([CH][N]N3C)C#N |
| SMILES | CC[C@H](N1C(=[N][N]=C1N)SCC[C]1[CH][CH][CH][CH][CH]1)C(=O)N[C]1[C]([CH][N][N]1C)C#N |
| Gibbs energy | -1639.870328 |
| Thermal correction to Energy | 0.465263 |
| Thermal correction to Enthalpy | 0.466207 |
| Thermal correction to Gibbs energy | 0.37467 |
