| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)N[C@@H]2/C(=N/S(=O)(=O)c3cccc4c3nsn4)/[NH+]=c5ccccc5=[NH+]2 |
| Molar mass | 464.10892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.87107 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.430357 |
| InChI | InChI=1/C22H20N6O2S2/c1-2-14-10-12-15(13-11-14)23-21-22(25-17-7-4-3-6-16(17)24-21)28-32(29,30)19-9-5-8-18-20(19)27-31-26-18/h3-13,21,23-24H,2H2,1H3,(H,25,28)/t21-/m0/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2115.029694 |
| Input SMILES | CCc1ccc(cc1)N[C@H]1[NH+]=c2ccccc2=[NH+]/C/1=N\S(=O)(=O)c1cccc2c1nsn2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C22H20N6O2S2/c1-2-14-10-12-15(13-11-14)23-21-22(25-17-7-4-3-6-16(17)24-21)28-32(29,30)19-9-5-8-18-20(19)27-31-26-18/h3-13,21,23-24H,2H2,1H3,(H,25,28)/t21-/m0/s1 |
| Total Energy | -2115.003962 |
| Entropy | 2.963475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2115.003018 |
| Standard InChI Key | InChIKey=HNTCHUGLEJSKCG-NRFANRHFSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N[C@H]2N[C]3C=CC=C[C]3NC2=N[S]([O])(=O)C4=CC=C[C]5[N]S[N][C]45 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)N[C@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]/C/1=N\[S@@]([O])(=O)C1=[CH][CH]=[CH][C]2[C]1[N][S][N]2 |
| Gibbs energy | -2115.091374 |
| Thermal correction to Energy | 0.456089 |
| Thermal correction to Enthalpy | 0.457033 |
| Thermal correction to Gibbs energy | 0.368677 |
