| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc4cc(Nc3nc2ccc(C(=O)Nc1c(C)cccc1Cl)cc2s3)nc(NCCO)n4 |
| Molar mass | 468.11352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49616 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.440483 |
| InChI | InChI=1/C22H21ClN6O2S/c1-12-4-3-5-15(23)19(12)29-20(31)14-6-7-16-17(11-14)32-22(26-16)28-18-10-13(2)25-21(27-18)24-8-9-30/h3-7,10-11,30H,8-9H2,1-2H3,(H,29,31)(H2,24,25,26,27,28)/f/h24,28-29H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2178.357614 |
| Input SMILES | OCCNc1nc(cc(n1)C)Nc1sc2c(n1)ccc(c2)C(=O)Nc1c(C)cccc1Cl |
| Number of orbitals | 530 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C22H21ClN6O2S/c1-12-4-3-5-15(23)19(12)29-20(31)14-6-7-16-17(11-14)32-22(26-16)28-18-10-13(2)25-21(27-18)24-8-9-30/h3-7,10-11,30H,8-9H2,1-2H3,(H,29,31)(H2,24,25,26,27,28) |
| Total Energy | -2178.32936 |
| Entropy | 3.162938D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2178.328415 |
| Standard InChI Key | InChIKey=TVNZRDDQMBWCDE-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([N][C]([N]1)NCCO)NC2=N[C]3[CH][CH][C]([CH][C]3S2)C(=O)N[C]4[C](C)[CH][CH][CH][C]4Cl |
| SMILES | OCCN[C]1[N][C]([CH][C]([N]1)C)NC1=N[C]2[C]([CH][C]([CH][CH]2)C(=O)N[C]2[C]([CH][CH][CH][C]2Cl)C)S1 |
| Gibbs energy | -2178.422718 |
| Thermal correction to Energy | 0.468737 |
| Thermal correction to Enthalpy | 0.469682 |
| Thermal correction to Gibbs energy | 0.375379 |
