| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)S(=O)(=O)[C@@H]2[C@H]3[NH+]=C(c4ccccc4N3N=N2)NCCC5=c6ccccc6=[NH+]C5 |
| Molar mass | 500.19945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.63627 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.560886 |
| InChI | InChI=1/C27H31N6O2S/c1-2-18-11-13-20(14-12-18)36(34,35)27-26-30-25(22-8-4-6-10-24(22)33(26)32-31-27)28-16-15-19-17-29-23-9-5-3-7-21(19)23/h3-14,23,25-30H,2,15-17H2,1H3,(H,34,35)/t23-,25-,26+,27-/m1/s1/f/h34H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1911.513042 |
| Input SMILES | CCc1ccc(cc1)S(=O)(=O)[C@H]1N=NN2[C@@H]1[NH+]=C(NCCC1=c3ccccc3=[NH+]C1)c1c2cccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C27H31N6O2S/c1-2-18-11-13-20(14-12-18)36(34,35)27-26-30-25(22-8-4-6-10-24(22)33(26)32-31-27)28-16-15-19-17-29-23-9-5-3-7-21(19)23/h3-14,23,25-30H,2,15-17H2,1H3,(H,34,35)/t23-,25-,26+,27-/m1/s1 |
| Total Energy | -1911.483546 |
| Entropy | 3.252222D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1911.482602 |
| Standard InChI Key | InChIKey=ZXXSYWTXCUKDHL-ZRIRBKMQSA-N |
| Final Isomeric SMILES | CCc1ccc(cc1)[S](O)(=O)[C@H]2N=NN3[C@@H]2N[C@@H](NCCC4=C5C=CC=C[C@H]5NC4)c6ccccc36 |
| SMILES | CCc1ccc(cc1)[S@](=O)([C@H]1N=NN2[C@@H]1N[C@@H](NCCC1=C3C=CC=C[C@H]3NC1)c1c2cccc1)O |
| Gibbs energy | -1911.579567 |
| Thermal correction to Energy | 0.590381 |
| Thermal correction to Enthalpy | 0.591325 |
| Thermal correction to Gibbs energy | 0.49436 |
