| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n(c(c1C#N)NC(=O)CSc2[nH]c(nn2)C3CCCC3)C4CCCC4)C |
| Molar mass | 412.20453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.13427 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.51285 |
| InChI | InChI=1/C21H28N6OS/c1-13-14(2)27(16-9-5-6-10-16)20(17(13)11-22)23-18(28)12-29-21-24-19(25-26-21)15-7-3-4-8-15/h15-16H,3-10,12H2,1-2H3,(H,23,28)(H,24,25,26)/f/h23-24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1610.085205 |
| Input SMILES | N#Cc1c(NC(=O)CSc2nnc([nH]2)C2CCCC2)n(c(c1C)C)C1CCCC1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C21H28N6OS/c1-13-14(2)27(16-9-5-6-10-16)20(17(13)11-22)23-18(28)12-29-21-24-19(25-26-21)15-7-3-4-8-15/h15-16H,3-10,12H2,1-2H3,(H,23,28)(H,24,25,26) |
| Total Energy | -1610.057313 |
| Entropy | 3.157907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1610.056368 |
| Standard InChI Key | InChIKey=XSLNFEVOXGKIRE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(C)N([C](NC(=O)CS[C]2[N]N=C(N2)C3CCCC3)[C]1C#N)C4CCCC4 |
| SMILES | N#C[C]1[C]([N](C(=[C]1C)C)C1CCCC1)NC(=O)CS[C]1[N][N]=C(N1)C1CCCC1 |
| Gibbs energy | -1610.150521 |
| Thermal correction to Energy | 0.540742 |
| Thermal correction to Enthalpy | 0.541686 |
| Thermal correction to Gibbs energy | 0.447534 |
