| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nnc(o1)CN2CCN(CC2)C(=O)CSc3nc([nH]n3)N/N=C/c4cnn(c4)CC=C |
| Molar mass | 471.19134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6393 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.499182 |
| InChI | InChI=1/C19H25N11O2S/c1-3-4-30-11-15(10-21-30)9-20-25-18-22-19(27-26-18)33-13-17(31)29-7-5-28(6-8-29)12-16-24-23-14(2)32-16/h3,9-11H,1,4-8,12-13H2,2H3,(H2,22,25,26,27)/b20-9+/f/h25-26H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1879.588256 |
| Input SMILES | C=CCn1ncc(c1)/C=N/Nc1[nH]nc(n1)SCC(=O)N1CCN(CC1)Cc1nnc(o1)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C19H25N11O2S/c1-3-4-30-11-15(10-21-30)9-20-25-18-22-19(27-26-18)33-13-17(31)29-7-5-28(6-8-29)12-16-24-23-14(2)32-16/h3,9-11H,1,4-8,12-13H2,2H3,(H2,22,25,26,27)/b20-9+ |
| Total Energy | -1879.558031 |
| Entropy | 3.409861D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1879.557087 |
| Standard InChI Key | InChIKey=GFXXMYVOSQABTK-AWQFTUOYSA-N |
| Final Isomeric SMILES | Cc1oc(CN2CCN(CC2)C(=O)CS[C]3[N]N[C]([N]3)N/N=C/[C]4[CH][N]N([CH]4)CC=C)nn1 |
| SMILES | C=CC[N]1[N][CH][C]([CH]1)/C=N/N[C]1[N][C]([N]N1)SCC(=O)N1CCN(CC1)Cc1nnc(o1)C |
| Gibbs energy | -1879.658752 |
| Thermal correction to Energy | 0.529406 |
| Thermal correction to Enthalpy | 0.530351 |
| Thermal correction to Gibbs energy | 0.428685 |
