| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1Cc2cc(ccc2N1S(=O)(=O)C)C(=O)NNc3[n+](c4ccccc4s3)C |
| Molar mass | 417.10551 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05289 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.417402 |
| InChI | InChI=1/C19H21N4O3S2/c1-12-10-14-11-13(8-9-15(14)23(12)28(3,25)26)18(24)20-21-19-22(2)16-6-4-5-7-17(16)27-19/h4-9,11-12,21H,10H2,1-3H3,(H,20,24)/t12-/m0/s1/f/h20H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1968.450126 |
| Input SMILES | O=C(c1ccc2c(c1)C[C@@H](N2S(=O)(=O)C)C)NNc1sc2c([n+]1C)cccc2 |
| Number of orbitals | 470 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C19H21N4O3S2/c1-12-10-14-11-13(8-9-15(14)23(12)28(3,25)26)18(24)20-21-19-22(2)16-6-4-5-7-17(16)27-19/h4-9,11-12,21H,10H2,1-3H3,(H,20,24)/t12-/m0/s1 |
| Total Energy | -1968.425843 |
| Entropy | 2.784437D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1968.424899 |
| Standard InChI Key | InChIKey=UZGRRAHVMZCTKH-LBPRGKRZSA-N |
| Final Isomeric SMILES | C[C@H]1C[C]2[CH][C]([CH][CH][C]2N1[S](C)(=O)=O)C(=O)NN[C]3S[C]4[CH][CH][CH][CH][C]4N3C |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)C[C@@H](N2S(=O)(=O)C)C)N[NH][C]1S[C]2[C]([CH][CH][CH][CH]2)[N]1C |
| Gibbs energy | -1968.507917 |
| Thermal correction to Energy | 0.441684 |
| Thermal correction to Enthalpy | 0.442628 |
| Thermal correction to Gibbs energy | 0.35961 |
