| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)[C@H]1Cc2ccccc2N(C1)C(=O)CNC3=NS(=O)(=O)c4c3cccc4 |
| Molar mass | 399.14909 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34242 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.452321 |
| InChI | InChI=1/C20H23N4O3S/c1-23(2)15-11-14-7-3-5-9-17(14)24(13-15)19(25)12-21-20-16-8-4-6-10-18(16)28(26,27)22-20/h3-10,15,23H,11-13H2,1-2H3,(H,21,22)/t15-/m0/s1/f/h21H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1609.944348 |
| Input SMILES | C[NH+]([C@H]1Cc2ccccc2N(C1)C(=O)CNC1=NS(=O)(=O)c2c1cccc2)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C20H23N4O3S/c1-23(2)15-11-14-7-3-5-9-17(14)24(13-15)19(25)12-21-20-16-8-4-6-10-18(16)28(26,27)22-20/h3-10,15,23H,11-13H2,1-2H3,(H,21,22)/t15-/m0/s1 |
| Total Energy | -1609.921542 |
| Entropy | 2.569411D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1609.920597 |
| Standard InChI Key | InChIKey=FIBXIISGICMHAX-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[NH](C)[C@H]1C[C]2[CH][CH][CH][CH][C]2N(C1)C(=O)CN[C]3[N][S](=O)(=O)[C]4[CH][CH][CH][CH][C]34 |
| SMILES | C[NH]([C@H]1C[C]2[CH][CH][CH][CH][C]2N(C1)C(=O)C[NH][C]1[N]S(=O)(=O)[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1609.997204 |
| Thermal correction to Energy | 0.475128 |
| Thermal correction to Enthalpy | 0.476072 |
| Thermal correction to Gibbs energy | 0.399466 |
