| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2cc(c3ccccc3n2)c4nnc5n4N=C([C@H](S5)CC(=O)[O-])c6ccccc6 |
| Molar mass | 490.13377 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.70731 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.458076 |
| InChI | InChI=1/C28H20N5O2S/c1-17-11-13-18(14-12-17)23-15-21(20-9-5-6-10-22(20)29-23)27-30-31-28-33(27)32-26(19-7-3-2-4-8-19)24(36-28)16-25(34)35/h2-15,24H,16H2,1H3/t24-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1891.009798 |
| Input SMILES | [O-]C(=O)C[C@H]1Sc2nnc(n2N=C1c1ccccc1)c1cc(nc2c1cccc2)c1ccc(cc1)C |
| Number of orbitals | 584 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C28H20N5O2S/c1-17-11-13-18(14-12-17)23-15-21(20-9-5-6-10-22(20)29-23)27-30-31-28-33(27)32-26(19-7-3-2-4-8-19)24(36-28)16-25(34)35/h2-15,24H,16H2,1H3/t24-/m1/s1 |
| Total Energy | -1890.982492 |
| Entropy | 3.067986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1890.981548 |
| Standard InChI Key | InChIKey=NOSSRMONBOZABR-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]2[CH][C]([C]3[N][N][C]4S[C@H](CC([O])=O)C(=NN34)[C]5[CH][CH][CH][CH][CH]5)[C]6C=CC=C[C]6[N]2 |
| SMILES | O=[C]([O])C[C@H]1S[C]2[N][N][C](N2N=C1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][C]([N][C]2[C]1[CH]=[CH][CH]=[CH]2)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1891.07302 |
| Thermal correction to Energy | 0.485383 |
| Thermal correction to Enthalpy | 0.486327 |
| Thermal correction to Gibbs energy | 0.394855 |
