| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2N)c3ccccc3Cl)c4ccccc4)C |
| Molar mass | 477.11386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46542 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.432974 |
| InChI | InChI=1/C23H20ClN7OS/c1-14-15(2)30(16-8-4-3-5-9-16)21(18(14)12-25)27-20(32)13-33-23-29-28-22(31(23)26)17-10-6-7-11-19(17)24/h3-11H,13,26H2,1-2H3,(H,27,32)/f/h27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2195.135633 |
| Input SMILES | N#Cc1c(NC(=O)CSc2nnc(n2N)c2ccccc2Cl)n(c(c1C)C)c1ccccc1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H20ClN7OS/c1-14-15(2)30(16-8-4-3-5-9-16)21(18(14)12-25)27-20(32)13-33-23-29-28-22(31(23)26)17-10-6-7-11-19(17)24/h3-11H,13,26H2,1-2H3,(H,27,32) |
| Total Energy | -2195.106214 |
| Entropy | 3.249572D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2195.105269 |
| Standard InChI Key | InChIKey=OLVCBEJZOWSNQC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(C)N([C]2[CH][CH][CH][CH][CH]2)[C](NC(=O)CS[C]3[N]N=C([C]4[CH][CH][CH][CH][C]4Cl)N3N)[C]1C#N |
| SMILES | N#C[C]1[C](=C([N]([C]1NC(=O)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][CH][CH]1)C)C |
| Gibbs energy | -2195.202155 |
| Thermal correction to Energy | 0.462393 |
| Thermal correction to Enthalpy | 0.463337 |
| Thermal correction to Gibbs energy | 0.366451 |
