| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)CSc1nc([nH]n1)N/N=C/c2ccc3ccc4cccc5c4c3c2cc5 |
| Molar mass | 456.17323 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.62267 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.488247 |
| InChI | InChI=1/C25H24N6OS/c1-25(2,3)28-20(32)14-33-24-27-23(30-31-24)29-26-13-18-10-9-17-8-7-15-5-4-6-16-11-12-19(18)22(17)21(15)16/h4-13H,14H2,1-3H3,(H,28,32)(H2,27,29,30,31)/b26-13+/f/h28-30H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1759.269479 |
| Input SMILES | O=C(NC(C)(C)C)CSc1n[nH]c(n1)N/N=C/c1ccc2c3c1ccc1c3c(cc2)ccc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H24N6OS/c1-25(2,3)28-20(32)14-33-24-27-23(30-31-24)29-26-13-18-10-9-17-8-7-15-5-4-6-16-11-12-19(18)22(17)21(15)16/h4-13H,14H2,1-3H3,(H,28,32)(H2,27,29,30,31)/b26-13+ |
| Total Energy | -1759.241691 |
| Entropy | 3.091665D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.240746 |
| Standard InChI Key | InChIKey=YIUKEUCJOVRINT-LGJNPRDNSA-N |
| Final Isomeric SMILES | CC(C)(C)NC(=O)CS[C]1[N]N[C]([N]1)N\N=C\[C]2[CH][CH][C]3C=C[C]4[CH][CH][CH][C]5C=C[C]2[C]3[C]45 |
| SMILES | O=C(NC(C)(C)C)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][C]2[C]3[C]1[CH]=[CH][C]1[C]3[C]([CH]=[CH]2)[CH][CH][CH]1 |
| Gibbs energy | -1759.332924 |
| Thermal correction to Energy | 0.516035 |
| Thermal correction to Enthalpy | 0.516979 |
| Thermal correction to Gibbs energy | 0.424802 |
