| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1N2[C@H](NN=C2c3cc[nH+]cc3)S[C@H](C)C4=NC(=O)C5=C([C@@H](SC5=N4)C)C |
| Molar mass | 477.15313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.22376 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.498105 |
| InChI | InChI=1/C24H25N6OS2/c1-13-7-5-6-8-18(13)30-21(17-9-11-25-12-10-17)28-29-24(30)33-16(4)20-26-22(31)19-14(2)15(3)32-23(19)27-20/h5-12,15-16,24-25,29H,1-4H3/t15-,16+,24-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2119.241411 |
| Input SMILES | C[C@H](C1=NC(=O)C2=C([C@@H](SC2=N1)C)C)S[C@H]1NN=C(N1c1ccccc1C)c1cc[nH+]cc1 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H25N6OS2/c1-13-7-5-6-8-18(13)30-21(17-9-11-25-12-10-17)28-29-24(30)33-16(4)20-26-22(31)19-14(2)15(3)32-23(19)27-20/h5-12,15-16,24-25,29H,1-4H3/t15-,16+,24-/m0/s1 |
| Total Energy | -2119.21284 |
| Entropy | 3.094382D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2119.211896 |
| Standard InChI Key | InChIKey=MIRSGYSUGNMJPX-DXMSMQRWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2[C@H](NN=C2[C]3[CH][CH]N[CH][CH]3)S[C@H](C)C4=NC(=O)C5=C(C)[C@H](C)S[C]5[N]4 |
| SMILES | C[C@@H]1S[C]2[N]C(=NC(=O)C2=C1C)[C@H](S[C@H]1NN=C(N1[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][NH][CH][CH]1)C |
| Gibbs energy | -2119.304155 |
| Thermal correction to Energy | 0.526676 |
| Thermal correction to Enthalpy | 0.52762 |
| Thermal correction to Gibbs energy | 0.435361 |
