| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@H]2CC(=NN2C\3=NC(=O)S/C3=C\c4ccccc4)c5ccccc5 |
| Molar mass | 452.16708 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.22812 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.490238 |
| InChI | InChI=1/C27H24N4OS/c1-30(2)22-15-13-21(14-16-22)24-18-23(20-11-7-4-8-12-20)29-31(24)26-25(33-27(32)28-26)17-19-9-5-3-6-10-19/h3-17,24H,18H2,1-2H3/b25-17-/t24-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1726.064692 |
| Input SMILES | O=C1S/C(=C\c2ccccc2)/C(=N1)N1N=C(C[C@@H]1c1ccc(cc1)N(C)C)c1ccccc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C27H24N4OS/c1-30(2)22-15-13-21(14-16-22)24-18-23(20-11-7-4-8-12-20)29-31(24)26-25(33-27(32)28-26)17-19-9-5-3-6-10-19/h3-17,24H,18H2,1-2H3/b25-17-/t24-/m1/s1 |
| Total Energy | -1726.037755 |
| Entropy | 3.054503D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1726.036811 |
| Standard InChI Key | InChIKey=JSCBQCOLXSSVJY-KRFWEUHSSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)[C@H]2CC(=NN2[C]\3[N]C(=O)SC3=C\[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1[N][C](/C(=C/[C]2[CH][CH][CH][CH][CH]2)/S1)N1N=C(C[C@@H]1[C]1[CH][CH][C]([CH][CH]1)N(C)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1726.127881 |
| Thermal correction to Energy | 0.517175 |
| Thermal correction to Enthalpy | 0.518119 |
| Thermal correction to Gibbs energy | 0.427049 |
