| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C[C@H](Oc2c1cccc2)CN(C)CC3=NC(=O)C4=C(CSC4=N3)c5ccccc5 |
| Molar mass | 446.17765 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.15573 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.50845 |
| InChI | InChI=1/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,18H,3,13-16H2,1-2H3/t18-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1726.330746 |
| Input SMILES | CCN1C[C@@H](CN(CC2=NC(=O)C3=C(CSC3=N2)c2ccccc2)C)Oc2c1cccc2 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H26N4O2S/c1-3-29-14-18(31-21-12-8-7-11-20(21)29)13-28(2)15-22-26-24(30)23-19(16-32-25(23)27-22)17-9-5-4-6-10-17/h4-12,18H,3,13-16H2,1-2H3/t18-/m1/s1 |
| Total Energy | -1726.304064 |
| Entropy | 3.011672D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1726.30312 |
| Standard InChI Key | InChIKey=NIVLWQFCCRQOIT-GOSISDBHSA-N |
| Final Isomeric SMILES | CCN1C[C@@H](CN(C)CC2=NC(=O)C3=C(CSC3=N2)[C]4[CH][CH][CH][CH][CH]4)O[C]5[CH][CH][CH][CH][C]15 |
| SMILES | CCN1C[C@@H](CN(CC2=NC(=O)C3=C(CSC3=N2)[C]2[CH][CH][CH][CH][CH]2)C)O[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1726.392913 |
| Thermal correction to Energy | 0.535132 |
| Thermal correction to Enthalpy | 0.536076 |
| Thermal correction to Gibbs energy | 0.446283 |
